25467
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1
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-1
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2
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2
1
2
1
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1
1
1
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1
1
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1
1
5
3
9
14
37
3
1
6
4
10
13
38
3
1
1
5
255
1
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3
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5
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90
8.9472
8.9472
10.0632
8.3312
10.9292
7.4651
9.1972
9.1972
11.7953
6.5991
5.7331
12.6613
7.4651
10.9292
4.8671
13.5273
4.001
14.3933
3.135
15.2594
11.7953
6.5991
10.0632
8.3312
2.269
16.1254
6.5991
11.7953
8.3312
10.0632
1.403
16.9914
10.9292
7.4651
0.5369
17.8574
10.3923
8.0021
9.7532
10.3732
8.0212
8.6412
8.9851
8.5866
9.4092
9.8078
6.9976
6.2006
11.3967
12.1938
5.3346
6.1316
13.0598
12.2628
13.1288
13.9258
5.2656
4.4685
14.7919
13.9948
3.6025
4.3996
3.5335
2.7365
14.8608
15.6579
12.3322
6.0622
9.5263
8.8681
16.5239
15.7269
1.8705
2.6675
12.3322
6.0622
9.5263
8.8681
16.5929
17.3899
1.8015
1.0044
10.9292
7.4651
18.1674
0.2269
0
0.8469
18.3944
17.5474
0
2.5
11.12
9.12
11.62
8.62
10.62
9.62
11.12
9.12
8.62
11.62
7.62
12.62
9.12
11.12
8.62
11.62
9.12
11.12
13.12
7.12
13.12
7.12
8.62
11.62
6.12
14.12
6.12
14.12
9.12
11.12
14.62
5.62
8.62
11.62
11.93
8.31
11.6569
10.5831
9.6569
8.5831
11.2026
10.5123
9.0374
9.7277
9.595
9.595
10.6451
10.6451
8.145
8.145
12.0949
12.0949
10.6451
10.6451
9.595
9.595
12.0949
12.0949
8.145
8.145
9.595
9.595
10.6451
10.6451
12.81
7.43
12.81
7.43
12.0949
12.0949
8.145
8.145
14.43
5.81
14.43
5.81
10.6451
10.6451
9.595
9.595
15.24
5
11.0831
9.1569
8.31
8.0831
11.93
12.1569
3
3
8
8
8
8
8
8
8
8
8
8
8
8
5
6
13
13
14
14
21
22
23
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27
28
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30
9
10
22
24
21
23
28
27
30
29
34
33
34
33
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
385
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
21
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07F0000001800000000000000000000000000000000306000000000000000014000001C00100000000C28C11804320082C000008002204200008200002000000888800804880860228091119420086090008888071080C00E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-phenylnonyl-[2-(1-phenylnonylammonio)ethyl]ammonium;dibromide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-phenylnonyl-[2-(1-phenylnonylammonio)ethyl]ammonium;dibromide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-phenylnonyl-[2-(1-phenylnonylazaniumyl)ethyl]azanium;dibromide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-phenylnonyl-[2-(1-phenylnonylazaniumyl)ethyl]azanium;dibromide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-phenylnonyl-[2-(1-phenylnonylammonio)ethyl]ammonium;dibromide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C32H52N2.2BrH/c1-3-5-7-9-11-19-25-31(29-21-15-13-16-22-29)33-27-28-34-32(30-23-17-14-18-24-30)26-20-12-10-8-6-4-2;;/h13-18,21-24,31-34H,3-12,19-20,25-28H2,1-2H3;2*1H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
LIVUCOVHXBJLFA-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
626.263327
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C32H54Br2N2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
626.59256
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCC(C1=CC=CC=C1)[NH2+]CC[NH2+]C(CCCCCCCC)C2=CC=CC=C2.[Br-].[Br-]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCC(C1=CC=CC=C1)[NH2+]CC[NH2+]C(CCCCCCCC)C2=CC=CC=C2.[Br-].[Br-]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
33.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
624.265374
36
2
0
2
0
0
0
0
3
1