12686
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17
11
8
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1
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-1
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-1
5
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255
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6.2637
7.2637
13.5273
12.6613
10.9292
10.0632
9.1972
8.3312
7.4651
11.7953
10.4292
11.4292
6.5991
5.7331
4.8671
4.001
3.135
12.6613
2.269
1.403
0.5369
9.6647
10.4617
9.5957
8.7987
7.9326
8.7297
7.8637
7.0666
12.1938
11.3967
10.9662
10.1192
9.8923
10.8923
11.7392
11.9662
6.2006
6.9976
6.1316
5.3346
4.4685
5.2656
4.3996
3.6025
2.7365
3.5335
2.6675
1.8705
1.0044
1.8015
0.8469
0
0.2269
0
0
4.403
2.903
3.903
3.403
3.903
3.403
3.903
4.403
4.769
3.0369
3.403
3.903
3.403
3.903
3.403
3.903
3.903
3.403
3.903
2.928
2.928
4.3779
4.3779
2.928
2.928
4.3779
4.3779
4.8779
4.8779
5.079
5.3059
4.459
2.7269
2.5
3.3469
2.928
2.928
4.3779
4.3779
2.928
2.928
4.3779
4.3779
2.928
2.928
4.3779
4.3779
2.928
2.928
4.4399
4.213
3.366
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
221
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
3
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
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07A3020040000000000000000000000000000000000000000000000000000000000001E00000000000800C180040208030000000800009008000000000000000000008800000200020080200400000000009000011080800000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-[dodecyl(dimethyl)ammonio]acetate;chloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-[dodecyl(dimethyl)ammonio]acetate;chloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-[dodecyl(dimethyl)azaniumyl]acetate;chloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-[dodecyl(dimethyl)azaniumyl]ethanoate;chloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-[lauryl(dimethyl)ammonio]acetate;chloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C16H33NO2.ClH.Na/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;;/h4-15H2,1-3H3;1H;/q;;+1/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
DNZYZBVDWVPWLM-UHFFFAOYSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
329.209751
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C16H33ClNNaO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
329.881489
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].[Na+].[Cl-]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].[Na+].[Cl-]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
40.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
329.209751
21
0
0
0
0
0
0
0
3
1