159569
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6.5991
7.4651
5.7331
6.0991
7.0991
3.135
6.1661
7.0321
2.269
10.0632
9.1972
10.9292
10.5632
9.5632
8.3312
4.8671
4.434
3.568
4.001
5.3001
2.702
7.0321
2.269
7.8982
1.403
8.7642
0.5369
7.8982
1.403
9.5957
8.7987
10.6192
11.4662
11.2392
11.1002
10.8732
10.0263
9.0263
9.2532
10.1002
7.9326
8.7297
5.2656
4.4685
4.8326
4.0355
3.1695
3.9666
3.6025
4.3996
4.9016
5.6986
3.012
2.1651
2.392
8.4542
9.3011
9.0742
0.2269
0
0.8469
8.4351
7.3612
1.9399
0.866
1.5
2
1
2.366
0.634
1.5
6.403
4.903
0
1.5
2
1
2.366
0.634
1.5
1.5
6.403
5.903
1
5.903
6.403
5.903
1
6.403
1.5
5.903
1
7.403
2.5
2.475
2.475
0.4631
0.69
1.5369
2.056
2.903
2.676
0.944
0.097
0.324
1.025
1.025
1.975
1.975
6.8779
6.8779
5.428
5.428
0.5251
0.5251
5.428
5.428
6.9399
6.713
5.866
5.366
5.593
6.4399
1.5369
0.69
0.4631
7.713
7.713
2.81
2.81
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
482
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
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
15
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07A3C02000000000000000000000000000000000000000000000000000000000000001E00000020000C00E18006020803000510884200D208800000000000000000010800400304000021000200000400001220800000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
butyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-(trimethylammonio)ethyl phosphate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(2-methyl-1-oxoprop-2-enoxy)ethyl 2-(trimethylammonio)ethyl phosphate;2-methyl-2-propenoic acid butyl ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
butyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
butyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-methacryloyloxyethyl 2-(trimethylammonio)ethyl phosphate;2-methylacrylic acid butyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C11H22NO6P.C8H14O2/c1-10(2)11(13)16-8-9-18-19(14,15)17-7-6-12(3,4)5;1-4-5-6-10-8(9)7(2)3/h1,6-9H2,2-5H3;2,4-6H2,1,3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
YMBGNWVYKDMNSN-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
437.217854
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H36NO8P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
437.464802
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCOC(=O)C(=C)C.CC(=C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCOC(=O)C(=C)C.CC(=C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
111
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
437.217854
29
0
0
0
0
0
0
0
2
1