24871268
  -OEChem-04252423062D

 66 68  0     0  0  0  0  0  0999 V2000
    5.0806    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.3984    6.6506    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9343    6.6506    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7202    9.6957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    6.1265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5324    6.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2644    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    5.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    6.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8984    7.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003    6.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1304    6.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3984    4.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    6.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    6.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    8.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443    8.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    9.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    6.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523    9.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    9.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    6.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    7.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    4.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    4.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    3.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    3.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    3.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338    5.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9309    5.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6629    7.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8659    7.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3733    5.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3733    6.1831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649    7.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678    7.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4353    7.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884    8.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    7.2066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018    5.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988    5.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8204    6.1137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6674    6.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4404    7.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8614    5.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884    4.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9353    4.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    7.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117    9.4959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    5.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    8.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478   10.3399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    7.9835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    4.9606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712    4.9606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    3.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712    3.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226   10.3157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2560    9.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    2.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405    5.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 24  1  0  0  0  0
  4 62  1  0  0  0  0
  4 63  1  0  0  0  0
  5 26  1  0  0  0  0
  5 65  1  0  0  0  0
  5 66  1  0  0  0  0
  6  9  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 13  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 24  2  0  0  0  0
 20 52  1  0  0  0  0
 21 25  2  0  0  0  0
 21 53  1  0  0  0  0
 22 26  2  0  0  0  0
 22 54  1  0  0  0  0
 23 27  2  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  2  0  0  0  0
 29 59  1  0  0  0  0
 30 32  2  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
 32 64  1  0  0  0  0
M  CHG  3   1  -1   2   1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
24871268

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7gAAAAgAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx/AAAHAAQAAAADAjBHgQywPNMEACgAyRiRACCgCAhAiAI2CA4ZJgIIOLA0dGEJAhgkADIyAcQgMAOiAAAQAQSAAAQAACACCQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3,8-diamino-6-phenyl-phenanthridin-5-ium-5-yl)propyl-diethyl-methyl-ammonium;iodide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3,8-diamino-6-phenyl-5-phenanthridin-5-iumyl)propyl-diethyl-methylammonium;iodide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;iodide

> <PUBCHEM_IUPAC_NAME>
3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;iodide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3,8-bis(azanyl)-6-phenyl-phenanthridin-5-ium-5-yl]propyl-diethyl-methyl-azanium;iodide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3,8-diamino-6-phenyl-phenanthridin-5-ium-5-yl)propyl-diethyl-methyl-ammonium;iodide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H33N4.HI/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20;/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3;1H/q+1;

> <PUBCHEM_IUPAC_INCHIKEY>
ISKCJFFZOPXOFC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
541.18282

> <PUBCHEM_MOLECULAR_FORMULA>
C27H34IN4+

> <PUBCHEM_MOLECULAR_WEIGHT>
541.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[N+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[I-]

> <PUBCHEM_CACTVS_TPSA>
55.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
541.18282

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
15  17  8
15  20  8
16  18  8
16  22  8
17  18  8
17  21  8
18  23  8
19  28  8
19  29  8
20  24  8
21  25  8
22  26  8
23  27  8
24  25  8
26  27  8
28  30  8
29  31  8
3  14  8
3  15  8
30  32  8
31  32  8

$$$$