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8.7622
6.0981
3.5
3.5
4.366
5.232
3.5
3.5
2.5
4.366
2
2.634
5.232
5.232
6.0981
6.0981
4.366
6.992
4.366
6.992
7.8981
7.8981
4.12
3.288
2.8894
1.9174
2.6077
3.712
4.1106
4.5781
4.9766
2.324
2.5369
1.69
1.4631
2.097
2.944
3.8291
3.8291
6.9848
5.232
6.9848
8.4338
1.4158
-0.06
3.44
-2.56
-0.06
3.44
-1.56
-3.56
-2.56
-1.06
-1.694
-4.06
0.44
1.44
1.94
2.94
1.94
1.4053
2.94
3.4747
1.9192
2.9608
-2.56
-0.9774
-1.6677
-2.772
-3.1706
-4.1426
-3.4523
-1.6426
-0.9523
-3.5231
-1.384
-1.157
-2.004
-4.37
-4.5969
0.25
1.63
0.7854
4.06
4.0946
3.2729
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1
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
449
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B3000001000000000000000000000000000000000304000000000000000810000001E0050000001AC08C1980432C083C000008802255250008200002102040888810864E8086032C09591942008609600C8CB971C88808E00002010000200000000402000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(6-bromo-2-oxo-1H-quinoline-4-carbonyl)amino]ethyl-diethyl-ammonium
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[(6-bromo-2-oxo-1H-quinolin-4-yl)-oxomethyl]amino]ethyl-diethylammonium
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(6-bromo-2-oxo-1H-quinoline-4-carbonyl)amino]ethyl-diethylazanium
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(6-bromanyl-2-oxidanylidene-1H-quinolin-4-yl)carbonylamino]ethyl-diethyl-azanium
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(6-bromo-2-keto-1H-quinoline-4-carbonyl)amino]ethyl-diethyl-ammonium
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C16H20BrN3O2/c1-3-20(4-2)8-7-18-16(22)13-10-15(21)19-14-6-5-11(17)9-12(13)14/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,22)(H,19,21)/p+1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
HHCBHGUNIQWIRH-UHFFFAOYSA-O
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
1.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
366.081714
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C16H21BrN3O2+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
367.26084
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC[NH+](CC)CCNC(=O)C1=CC(=O)NC2=C1C=C(C=C2)Br
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC[NH+](CC)CCNC(=O)C1=CC(=O)NC2=C1C=C(C=C2)Br
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
62.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
366.081714
22
0
0
0
0
0
0
0
1
4