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255
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7.6482
1.403
2.269
3.135
4.001
4.8671
5.7331
6.5991
7.4651
8.3312
0.5369
0.903
1.903
9.1972
10.0632
10.9292
11.7953
12.6613
13.5273
14.3933
15.2594
2.6675
1.8705
2.7365
3.5335
4.3996
3.6025
4.4685
5.2656
6.1316
5.3346
6.2006
6.9976
7.8637
7.0666
7.9326
8.7297
0.2269
0
0.8469
1.4399
0.593
0.366
1.366
2.213
2.4399
9.5957
8.7987
9.6647
10.4617
11.3278
10.5307
11.3967
12.1938
13.0598
12.2628
13.1288
13.9258
14.7919
13.9948
14.9494
15.7963
15.5694
0
3.903
4.403
3.903
4.403
3.903
4.403
3.903
4.403
3.903
3.403
4.769
3.0369
4.403
3.903
4.403
3.903
4.403
3.903
4.403
3.903
4.8779
4.8779
3.428
3.428
4.8779
4.8779
3.428
3.428
4.8779
4.8779
3.428
3.428
4.8779
4.8779
3.428
3.428
3.9399
3.093
2.866
5.079
5.3059
4.459
2.7269
2.5
3.3469
4.8779
4.8779
3.428
3.428
4.8779
4.8779
3.428
3.428
4.8779
4.8779
3.428
3.428
4.8779
4.8779
3.366
3.593
4.4399
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
181
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
1
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
00000371F07A0000001000000000000000000000000000000000000000000000000000000000001C00000000000800C100040200030000000000000000000000000000000000000800000000020080000400000000000000011080800000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
hexadecyl(trimethyl)ammonium;bromide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
hexadecyl(trimethyl)ammonium;bromide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
hexadecyl(trimethyl)azanium;bromide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
hexadecyl(trimethyl)azanium;bromide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
cetyl(trimethyl)ammonium;bromide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
LZZYPRNAOMGNLH-UHFFFAOYSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
363.250062
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H42BrN
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
364.44748
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
0
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
363.250062
21
0
0
0
0
0
0
0
2
1