70702445
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4.5981
2.866
6.3301
5.4641
4.5981
3.732
3.732
4.5981
5.4641
5.4641
2.866
6.3301
6.3301
5.4641
4.5981
3.732
5.4641
3.732
4.5981
5.4641
4.5981
2
3.1215
3.52
4.3426
3.9441
4.0611
5.4641
3.176
2.3291
2.556
6.8671
6.8671
6.001
3.1951
6.001
4.0611
1.69
1.4631
2.31
-0.25
-1.25
-0.25
-4.75
2.75
3.25
4.25
1.75
1.25
3.25
4.75
1.75
2.75
0.25
-1.25
-1.75
-1.75
-2.75
-3.25
-2.75
-4.25
-1.75
3.3577
2.6674
4.1423
4.8326
1.44
3.87
5.2869
5.06
4.2131
1.44
3.06
-1.44
-3.06
-3.06
-4.56
-1.2131
-2.06
-2.2869
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1
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
374
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07A38000000000000000000000000000000000000003C400000000000000001C000001E00000000000C04E19A063E8E930C1400A80238F7CC0082882035222008D8213EECD80D26FAC4B59B863BAAE6C011CAE9C79ADD12CE20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4-formyl-2-methoxy-phenyl) 1-propylpyridin-1-ium-3-carboxylate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-propyl-3-pyridin-1-iumcarboxylic acid (4-formyl-2-methoxyphenyl) ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4-formyl-2-methoxyphenyl) 1-propylpyridin-1-ium-3-carboxylate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4-methanoyl-2-methoxy-phenyl) 1-propylpyridin-1-ium-3-carboxylate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-propylpyridin-1-ium-3-carboxylic acid (4-formyl-2-methoxy-phenyl) ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C17H18NO4/c1-3-8-18-9-4-5-14(11-18)17(20)22-15-7-6-13(12-19)10-16(15)21-2/h4-7,9-12H,3,8H2,1-2H3/q+1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MHWMRXLMNGOTDS-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
300.123583
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C17H18NO4+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
300.32912
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2)C=O)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2)C=O)OC
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
300.123583
22
0
0
0
0
0
0
0
1
1