6279394
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40
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255
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5.8528
8.0284
8.9086
8.6726
5.2085
6.9406
6.1316
2.7431
10.9219
10.2528
6.9406
5.1805
4.4374
7.7496
3.4863
6.9406
6.4406
7.4406
8.7006
6.0745
7.8066
2
2.074
9.4438
7.8066
6.0745
6.9406
10.4219
9.3392
10.8287
11.9165
9.5386
4.3425
12.3232
12.5042
6.0745
13.3177
13.4988
13.9055
7.493
4.6919
5.4716
4.9259
4.1463
2.9977
3.7774
3.158
5.5376
8.3435
2.4149
1.5392
1.5851
1.6133
1.6592
2.5348
8.8023
10.2623
11.0808
11.3951
9.8486
10.0756
9.2286
4.6525
3.8056
4.0325
11.9588
12.2521
5.7645
5.5376
6.3845
13.5699
13.8632
14.5221
3.2336
3.2336
0.1863
-2.1143
-2.1143
-3.1143
1.4735
2.1937
2.4917
3.2348
0.8857
1.1645
1.8336
1.4735
1.5246
-0.1143
2.4245
2.4245
1.1645
-0.6143
-0.6143
2.8628
1.4506
1.8336
-1.6143
-1.6143
-2.1143
1.6257
2.8281
0.7121
2.5962
-1.6143
-1.6143
3.5098
1.7872
-3.6143
3.6143
1.8917
2.8053
0.6042
0.7828
0.617
2.2153
2.381
1.1429
0.9771
2.6545
-0.3043
-0.3043
3.3236
3.2777
2.4021
1.8654
0.9898
1.0357
3.1381
0.46
0.1457
0.9643
-2.1512
-1.3043
-1.0774
-1.0774
-1.3043
-2.1512
4.0114
1.2208
-3.0774
-3.9243
-4.1512
4.1807
1.3902
2.8701
8
8
8
3
8
8
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16
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10
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
877
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07BB800000000000000000000000000000162C0000030600000000000000001D000001E00180000000C2CC19E063EC693C80400AA03B5775400920C2021A2001898A1BEECD80D27FAC4F1FB84B42A67DE15CAE907BCF8BF8E20000108000040004000021000008000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-[1-[3-(dimethylammonio)propyl]-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(5-methyl-1-phenyl-pyrazol-4-yl)methanolate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-[1-[3-(dimethylammonio)propyl]-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)-3-pyrrolidinylidene]-(5-methyl-1-phenyl-4-pyrazolyl)methanolate
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-bis(oxidanylidene)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(5-methyl-1-phenyl-pyrazol-4-yl)methanolate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-[1-[3-(dimethylammonio)propyl]-4,5-diketo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(5-methyl-1-phenyl-pyrazol-4-yl)methanolate
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C29H34N4O6/c1-18-21(17-30-33(18)20-11-8-7-9-12-20)26(34)24-25(32(29(36)27(24)35)14-10-13-31(2)3)19-15-22(37-4)28(39-6)23(16-19)38-5/h7-9,11-12,15-17,25,34H,10,13-14H2,1-6H3/b26-24+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
JBCBEHMZGKXGAI-SHHOIMCASA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
534.247835
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C29H34N4O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
534.60346
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C=NN1C2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCC[NH+](C)C)C4=CC(=C(C(=C4)OC)OC)OC)[O-]
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C=NN1C2=CC=CC=C2)/C(=C\3/C(N(C(=O)C3=O)CCC[NH+](C)C)C4=CC(=C(C(=C4)OC)OC)OC)/[O-]
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
110
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
534.247835
39
1
0
1
1
1
0
0
1
5