19518
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255
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8.807
2.269
0.5369
8.807
7.0749
9.673
8.307
9.307
7.9409
9.673
10.307
7.307
7.9409
10.539
8.807
7.0749
10.539
8.807
9.673
6.2089
7.9409
6.2089
7.9409
5.3429
8.807
7.0749
1.403
0.5369
2.269
0.5369
2.269
1.403
1.403
9.885
10.2836
8.8896
8.1993
8.7244
9.4146
7.7289
7.3304
10.307
10.927
10.307
7.307
6.687
7.307
11.0759
8.27
6.538
11.0759
8.27
9.673
5.672
8.4779
5.6529
4.8059
5.0329
9.117
9.3439
8.497
7.0749
0
2.8059
0
2.8059
1.403
3.62
6.93
6.93
5.62
3.62
6.12
6.486
4.754
5.12
7.12
4.754
6.486
4.12
7.62
7.62
2.62
8.62
8.62
9.12
2.12
2.12
1.12
1.12
2.62
2.62
0.62
5.43
4.93
4.93
3.93
3.93
3.43
6.43
5.5374
6.2277
6.6981
7.0966
4.5419
4.1434
5.7026
5.0123
4.134
4.754
5.374
7.106
6.486
5.866
7.31
7.31
3.93
8.93
8.93
9.74
0.81
0.81
3.1569
2.93
2.0831
2.0831
2.93
3.1569
0
5.24
5.24
3.62
3.62
2.81
8
8
8
8
8
8
8
8
8
8
8
8
8
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8
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32
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
473
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
1
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
00000371F07B30000000000000000000000000000000000000003060C0000000000000015000001E00100000000C08C1980432C883C00000880225D25800820000250000088801884CC8086632C095B194310864D401C8C98798C8608E00000200000200000000040000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
benzyl-[2-(2,6-dimethylanilino)-2-oxo-ethyl]-diethyl-ammonium;benzoate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(phenylmethyl)ammonium;benzoate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;benzoate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[2-[(2,6-dimethylphenyl)amino]-2-oxidanylidene-ethyl]-diethyl-(phenylmethyl)azanium;benzoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
benzyl-[2-(2,6-dimethylanilino)-2-keto-ethyl]-diethyl-ammonium;benzoate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
VWTINHYPRWEBQY-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
446.256943
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C28H34N2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
446.58116
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C1)C(=O)[O-]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C1)C(=O)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
69.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
446.256943
33
0
0
0
0
0
0
0
2
3