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4.302
2.5584
0
7.8085
6.0225
9.5526
9.5405
4.2905
5.1623
3.4302
9.5565
8.6745
8.6745
8.6906
7.8085
9.5405
8.6584
7.7925
10.4167
8.6847
10.4586
10.4505
6.8904
6.8985
9.6425
7.7842
10.4129
8.6808
9.6592
8.7238
5.1584
4.2982
3.4264
8.118
8.0737
8.4749
10.631
11.0269
10.9967
10.9838
6.3652
10.1733
7.246
9.3008
8.6784
8.0608
11.0329
10.4105
9.7929
10.1997
8.7262
5.2783
2.285
4.9988
5.3167
2.2716
8.386
4.3167
2.2783
3.7749
3.7816
7.386
3.8167
5.8167
2.7752
4.3167
5.3167
6.8582
2.2475
8.8893
8.8826
6.8652
5.8236
2.7683
3.8099
2.2546
1.1625
9.8893
9.8826
1.1697
0.62
2.775
4.2783
2.7816
7.162
8.9879
8.2992
8.3075
8.9993
7.1731
5.5074
4.1261
2.5749
0.8546
9.885
10.5026
9.8802
9.8917
10.5093
9.8869
0.866
0
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
828
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB0000600000000000000000000000000000000003C6081020000000000C1D400001E02000000000C0CC1980433D6C7081400A003246264048208092020800988001F4C988E2F2284B19B8B3820EDC01588E807B0E0BC0EA0400148001A10004080029000342000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[5-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]benzo[a]phenoxazin-9-ylidene]-diethyl-ammonium;chloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
[5-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-9-benzo[a]phenoxazinylidene]-diethylammonium;chloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[5-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]benzo[a]phenoxazin-9-ylidene]-diethylazanium;chloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[5-[[4,6-bis(chloranyl)-1,3,5-triazin-2-yl]oxy]benzo[a]phenoxazin-9-ylidene]-diethyl-azanium;chloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[5-[(4,6-dichloro-s-triazin-2-yl)oxy]benzo[a]phenoxazin-9-ylidene]-diethyl-ammonium;chloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C23H18Cl2N5O2.ClH/c1-3-30(4-2)13-9-10-16-18(11-13)31-19-12-17(32-23-28-21(24)27-22(25)29-23)14-7-5-6-8-15(14)20(19)26-16;/h5-12H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
AUZKZCKHIJIKDR-UHFFFAOYSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
501.052608
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C23H18Cl3N5O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
502.78032
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)OC5=NC(=NC(=N5)Cl)Cl)OC2=C1)CC.[Cl-]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)OC5=NC(=NC(=N5)Cl)Cl)OC2=C1)CC.[Cl-]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
72.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
501.052608
33
0
0
0
0
0
0
0
2
1