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8.27
4.001
5.7331
2.269
4.8671
4.001
2.269
2.269
3.135
1.403
3.135
1.403
0.5369
4.001
4.8671
4.8671
5.7331
5.7331
4.8671
4.001
3.135
4.8671
3.135
4.001
4.8671
4.001
1.403
1.6584
2.0569
2.8796
2.481
3.7456
3.3471
0.7924
1.1909
2.5244
2.923
2.0135
1.615
0.8469
0
0.2269
3.4641
4.8671
6.27
6.27
5.404
2.5981
5.404
3.4641
1.093
0.866
1.713
6.2685
4.5
4.5
3.5
0
7.5
9.5
10.5
9
11
8
12
12.5
6.5
8
6
7.5
6.5
5
3.5
3
3
2
1.5
2
0.5
3
9.6077
8.9174
10.3923
11.0826
8.8923
9.5826
11.1077
10.4174
8.1077
7.4174
11.8923
12.5826
13.0369
12.81
11.9631
6.19
8.62
7.81
6.19
3.31
1.69
1.69
0.19
3.5369
2.69
2.4631
8
8
8
8
8
8
8
8
8
8
8
8
6
6
14
15
16
17
20
20
21
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24
14
15
16
17
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18
21
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24
25
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
428
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
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
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07A38000400000000000000000000000000000000003C400000000000000001C000001E00000000000C04E19A063E8E930C1400A80238F7CC0082882035222008D8213EECD80D26FAC4B59B863BAAE6C011CAE9C79ADD12CE20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4-formyl-2-methoxy-phenyl) 1-heptylpyridin-1-ium-3-carboxylate;chloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-heptyl-3-pyridin-1-iumcarboxylic acid (4-formyl-2-methoxyphenyl) ester;chloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4-formyl-2-methoxyphenyl) 1-heptylpyridin-1-ium-3-carboxylate;chloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4-methanoyl-2-methoxy-phenyl) 1-heptylpyridin-1-ium-3-carboxylate;chloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-heptylpyridin-1-ium-3-carboxylic acid (4-formyl-2-methoxy-phenyl) ester;chloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C21H26NO4.ClH/c1-3-4-5-6-7-12-22-13-8-9-18(15-22)21(24)26-19-11-10-17(16-23)14-20(19)25-2;/h8-11,13-16H,3-7,12H2,1-2H3;1H/q+1;/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
GTBJHEXARGZXCI-UHFFFAOYSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
391.155036
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C21H26ClNO4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
391.88844
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCC[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2)C=O)OC.[Cl-]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCC[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2)C=O)OC.[Cl-]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
56.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
391.155036
27
0
0
0
0
0
0
0
2
1