17559
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4
-1
7
-1
10
-1
14
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16
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37
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46
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47
20
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26
88
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18
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2
1
1
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2
2
2
1
1
1
1
1
1
1
1
1
5
255
1
2
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4
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6.3278
5.6939
16.1939
6.3278
5.3278
6.3278
6.1939
4.8278
6.5599
16.6939
17.0599
15.3278
6.6939
12.6939
0.5369
10.0669
8.6939
8.1939
9.6939
7.1939
11.6939
5.6939
13.1939
8.1939
7.1939
13.1939
8.6939
7.1939
10.1939
10.1939
8.1939
6.6939
11.1939
11.1939
5.1939
14.1939
7.3278
9.0599
8.1939
12.6939
5.6939
14.6939
4.1939
14.6939
7.3278
5.1939
15.6939
9.0599
8.1939
3.6939
15.6939
4.1939
16.1939
5.1113
5.8015
13.3015
12.6113
7.3015
6.6113
13.6688
13.6688
9.3139
6.8839
8.5039
6.0739
9.8839
9.8839
11.5039
11.5039
9.5968
8.1939
8.8139
8.1939
12.1569
12.3839
13.2308
6.3139
14.3839
3.8839
14.3839
6.7909
9.5968
8.1939
3.0739
16.0039
3.8839
16.8139
1.0739
0
0.2269
0.8469
10.6038
9.53
9.7569
10.3769
2.12
10.4142
2.62
1.12
2.12
3.12
11.2803
10.9142
9.9142
1.754
3.12
2.12
6.9501
3.486
7.1771
13.8172
3.486
4.352
3.486
6.0841
3.486
6.9501
4.352
2.62
7.8162
2.62
5.2181
4.352
2.62
4.352
6.0841
5.2181
2.62
4.352
7.8162
4.352
2.12
2.12
7.8162
1.754
8.6822
3.486
7.8162
5.2181
1.12
9.5482
3.486
1.12
0.62
8.6822
5.2181
9.5482
4.352
6.7381
6.3396
4.9626
4.5641
8.4267
8.0282
2.2215
3.0185
5.2181
3.8151
6.621
5.2181
2.0831
4.889
2.0831
4.889
2.43
7.1962
7.8162
8.4362
2.064
1.217
1.444
8.6822
2.9491
7.2792
5.755
0.81
0.81
0
8.6822
5.755
10.0851
4.352
7.4871
6.8671
7.714
6.6401
14.1272
13.5072
14.3541
13.2803
8
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8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1510
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FBC006000000000000000000000000000000000003060C1820000000000015400001C04100000000C08C1580432C183000002A00324624470C20040210200088818186498082022C09191842008608000C8C8071080C00E08000080000400001000010000080000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
diammonium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
diammonium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]-1-cyclohexa-2,5-dienylidene]methyl]benzenesulfonate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
diazanium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
diazanium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
diammonium;2-[[4-[ethyl-(3-sulfonatobenzyl)amino]phenyl]-[4-[ethyl-(3-sulfonatobenzyl)iminio]cyclohexa-2,5-dien-1-ylidene]methyl]besylate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
HMEKVHWROSNWPD-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
782.211392
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C37H42N4O9S3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
782.94578
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[NH4+].[NH4+]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[NH4+].[NH4+]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
205
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
782.211392
53
0
0
0
0
0
0
0
3
1