25047719
  -OEChem-04202400242D

 62 62  0     0  0  0  0  0  0999 V2000
    3.7320   -3.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    3.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8965    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0981    0.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    3.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.8109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    2.0182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    4.0227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6093    3.6358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.7888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    1.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1999    1.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -0.5003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.9334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -4.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -4.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.9334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5496    4.5321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4124    5.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    5.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    4.8086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    3.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9508    3.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136    4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476    4.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7018    1.9037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5204    1.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8346    2.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -0.5003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    1.1439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
  3 22  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 30  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  2  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
25047719

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7gAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAAAAAACCjBAgQvkBcMEACgABAnZAAAgC0REqAJQAAYMACASAAACAAQAAAIAAKAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[3-[2-(diisopropylamino)ethyl]imidazol-3-ium-1-yl]ethyl]-N-isopropyl-propan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[3-[2-[di(propan-2-yl)amino]ethyl]-1-imidazol-3-iumyl]ethyl]-N-propan-2-yl-2-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[3-[2-[di(propan-2-yl)amino]ethyl]imidazol-3-ium-1-yl]ethyl]-<I>N</I>-propan-2-ylpropan-2-amine

> <PUBCHEM_IUPAC_NAME>
N-[2-[3-[2-[di(propan-2-yl)amino]ethyl]imidazol-3-ium-1-yl]ethyl]-N-propan-2-ylpropan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[3-[2-[di(propan-2-yl)amino]ethyl]imidazol-3-ium-1-yl]ethyl]-N-propan-2-yl-propan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-[2-(diisopropylamino)ethyl]imidazol-1-ium-1-yl]ethyl-diisopropyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H39N4/c1-16(2)22(17(3)4)13-11-20-9-10-21(15-20)12-14-23(18(5)6)19(7)8/h9-10,15-19H,11-14H2,1-8H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
LNJUUDZGQBNTKN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
323.31747226

> <PUBCHEM_MOLECULAR_FORMULA>
C19H39N4+

> <PUBCHEM_MOLECULAR_WEIGHT>
323.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N(CCN1C=C[N+](=C1)CCN(C(C)C)C(C)C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N(CCN1C=C[N+](=C1)CCN(C(C)C)C(C)C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
15.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.31747226

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  23  8
3  13  8
3  22  8
4  13  8
4  23  8

$$$$