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2.202
10.024
8.3589
10.957
12.6891
4.8671
0.5369
4.001
1.403
12.024
9.89
10.091
9.024
9.024
9.024
8.024
10.524
11.524
9.89
8.158
8.158
9.89
8.158
9.024
8.158
9.89
13.024
11.524
9.024
10.091
10.957
9.225
9.225
10.091
11.823
10.957
8.3589
2.269
3.135
1.403
4.001
8.024
7.404
8.024
9.9414
10.6317
12.1066
11.4163
10.427
7.621
7.621
10.427
7.621
9.024
7.621
10.427
13.024
13.644
13.024
10.9871
11.214
12.0609
9.024
9.8789
9.4804
12.2216
11.4245
11.4939
8.0489
7.822
8.6689
7.822
10.957
13.226
2.7365
3.5335
2.6675
1.8705
5.404
0
3.202
4.4485
3.62
11.7769
13.2769
11.2769
7.9485
8.4485
9.4485
6.9485
1.888
2.12
9.7769
3.62
4.62
2.62
3.62
2.754
2.754
5.12
5.12
2.12
6.12
6.12
6.62
1.12
1.12
1.888
1.0219
0.62
11.7769
11.2769
11.2769
10.2769
12.7769
11.7769
10.2769
9.7769
8.4485
7.9485
7.9485
8.4485
4.24
3.62
3
2.5419
2.1434
2.966
3.3646
4.81
4.81
2.43
6.43
6.43
7.24
0.81
0.81
1.268
1.888
2.508
1.3319
0.485
0.7119
0
13.3595
12.6693
12.2519
12.2519
9.9669
10.3139
9.4669
9.24
11.4669
13.8969
11.5869
7.4735
7.4735
8.9234
8.9234
8.2585
8.1385
4.4485
8
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3
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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
511
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
11
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B3C000400000000000000000000000000000000003C588000000000000001F000001E00000800000C4CE19E063E8E93081600A80334F74C0482802031622008D8213D6C980A37F2D2B19B87700867C011D8F807F3D0E30E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol;N,N-dimethyl-2-[1-phenyl-1-(2-pyridyl)ethoxy]ethanamine;succinic acid;hydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4,5-bis(hydroxymethyl)-2-methyl-3-pyridinol;butanedioic acid;N,N-dimethyl-2-[1-phenyl-1-(2-pyridinyl)ethoxy]ethanamine;hydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine;hydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-yl-ethoxy)ethanamine;hydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
dimethyl-[2-[1-phenyl-1-(2-pyridyl)ethoxy]ethyl]amine;2-methyl-4,5-dimethylol-pyridin-3-ol;succinic acid;hydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C17H22N2O.C8H11NO3.C4H6O4.ClH/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;1-5-8(12)7(4-11)6(3-10)2-9-5;5-3(6)1-2-4(7)8;/h4-12H,13-14H2,1-3H3;2,10-12H,3-4H2,1H3;1-2H2,(H,5,6)(H,7,8);1H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
AAYNMUXDBOPKCP-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
593.250393
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C29H40ClN3O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
594.0962
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=NC=C(C(=C1O)CO)CO.CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.C(CC(=O)O)C(=O)O.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=NC=C(C(=C1O)CO)CO.CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.C(CC(=O)O)C(=O)O.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
174
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
593.250393
41
1
0
1
0
0
0
0
4
3