18513270
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5.9674
3.732
4.6318
4.6783
5.2619
3.732
4.6783
4.9889
4.3211
6.2619
2.866
2.866
5.6103
2
2
6.7619
6.7619
3.9639
5.9209
6.2781
4.2746
7.7619
7.7619
5.2531
8.2619
4.8709
3.7742
3.9385
2.866
2.866
1.4631
1.4631
6.4519
6.4519
3.3572
6.5276
5.8166
6.6922
6.7396
3.8605
8.0719
8.0719
5.4457
8.8819
-0.2141
-1.6756
1.2745
-1.3708
-2.1756
-2.6756
-2.9803
-0.4203
0.324
-2.1756
-1.1756
-3.1756
1.4807
-1.6756
-2.6756
-3.0416
-1.3095
2.0188
2.4313
0.7364
2.9693
-3.0416
-1.3095
3.1756
-2.1756
-3.5696
0.616
-0.1639
-0.5556
-3.7956
-1.3656
-2.9856
-3.5785
-0.7726
1.891
2.5591
0.3224
0.275
1.1505
3.4308
-3.5785
-0.7726
3.7649
-2.1756
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1
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
459
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B20000000000000000000000000000001600000003C588000000000005801FC00001E00000000000C0CC19E043EC0B30C1800A803B477440082802037022008D821B864D80820F2C0D5B1842108608000C8C9071889C09E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(2-methylpyridin-1-ium-1-yl)-1-(2-phenylindolizin-3-yl)ethanone
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(2-methyl-1-pyridin-1-iumyl)-1-(2-phenyl-3-indolizinyl)ethanone
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(2-methylpyridin-1-ium-1-yl)-1-(2-phenylindolizin-3-yl)ethanone
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(2-methylpyridin-1-ium-1-yl)-1-(2-phenylindolizin-3-yl)ethanone
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(2-methylpyridin-1-ium-1-yl)-1-(2-phenylindolizin-3-yl)ethanone
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C22H19N2O/c1-17-9-5-7-13-23(17)16-21(25)22-20(18-10-3-2-4-11-18)15-19-12-6-8-14-24(19)22/h2-15H,16H2,1H3/q+1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
KJQHWRVPSFGEQG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
327.149738
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C22H19N2O+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
327.39906
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=CC=[N+]1CC(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=CC=[N+]1CC(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
25.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
327.149738
25
0
0
0
0
0
0
0
1
2