3468
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7
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1
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28
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34
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1
1
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2
1
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5
255
1
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3
4
5
6
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6.3301
9.7942
2.866
6.3301
6.3301
7.1962
5.4641
5.4641
8.0622
7.1962
7.1962
5.4641
4.5981
6.3301
8.9282
3.732
5.4641
8.9282
7.1962
8.0622
3.732
4.5981
5.4641
7.1962
9.7942
10.6603
2.866
2
4.9272
8.0622
7.7331
6.6592
6.001
4.5981
4.9272
9.4651
7.7331
8.0622
3.1951
4.5981
10.3503
11.1972
10.9703
10.4142
9.7942
9.1742
6.8862
7.7331
7.5062
5.1541
4.9272
5.7741
3.486
2.866
2.246
1.69
1.4631
2.31
-3.25
2.75
2.75
0.75
-0.25
1.25
1.25
-0.75
0.75
-0.75
2.25
2.25
0.75
-2.25
2.25
2.25
-1.75
1.25
-1.75
2.75
1.25
2.75
-3.75
-3.75
3.75
2.25
3.75
2.25
-0.44
0.13
-0.44
2.56
2.56
0.13
-2.06
0.94
-2.06
3.37
0.94
3.37
1.7131
1.94
2.7869
3.75
4.37
3.75
-4.2869
-4.06
-3.2131
-3.2131
-4.06
-4.2869
3.75
4.37
3.75
2.7869
1.94
1.7131
8
8
8
8
8
8
8
8
8
8
8
8
5
5
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1
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
542
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B0000000000000000000000000000000000000000306080000000000000014000001C00000000000C0881180432C083000000A00324624400820000210200088800186498082022C0919184200860800048C8071080C00E08000000000000001000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
[4-[bis[4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-ammonium
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
[4-[bis[4-(dimethylamino)phenyl]methylidene]-1-cyclohexa-2,5-dienylidene]-dimethylammonium
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-azanium
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
[4-[bis[4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-ammonium
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
LGLFFNDHMLKUMI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
372.243973
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C25H30N3+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
372.5258
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
9.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
372.243973
28
0
0
0
0
0
0
0
1
1