56950394
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5
255
1
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3
4
5
6
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152
11.3623
5.7331
11.3623
12.3623
10.3623
6.5991
4.8671
5.2331
6.2331
7.4651
5.7331
5.7331
4.001
8.3312
6.2331
5.2331
3.135
9.1972
2.269
5.7331
5.7331
10.0632
1.403
6.2331
5.2331
10.9292
11.7953
0.5369
5.7331
5.7331
12.6613
13.5273
14.3933
15.2594
16.1254
16.9914
17.8574
8.7642
9.6302
8.7642
9.6302
7.8982
10.4962
7.8982
10.4962
7.0321
11.3623
7.0321
11.3623
6.1661
10.4962
12.2283
10.4962
12.2283
11.3623
6.9976
6.2006
6.708
6.708
4.4685
5.2656
4.7581
4.7581
7.0666
7.8637
5.2581
5.2581
6.208
6.208
4.3996
3.6025
8.7297
7.9326
4.7581
2.7365
4.7581
6.708
3.5335
6.708
8.7987
9.5957
2.6675
1.8705
6.208
6.208
5.2581
5.2581
10.4617
9.6647
1.0044
1.8015
4.7581
4.7581
6.708
6.708
10.5307
11.3278
12.1938
11.3967
0.8469
0
0.2269
6.27
6.0431
5.1962
5.1962
5.4231
6.27
12.2628
13.0598
13.9258
13.1288
13.9948
14.7919
15.6579
14.8608
15.7269
16.5239
17.3899
16.5929
17.5474
18.3944
18.1674
8.5521
8.1536
9.8422
10.2408
8.9762
9.3748
9.4182
9.0196
7.6861
7.2876
10.7083
11.1068
8.1102
8.5087
10.2842
9.8856
6.8201
6.4216
11.5743
11.9728
7.2442
7.6427
5.8561
5.6292
6.4761
9.9593
12.7652
9.9593
12.7652
12.5369
21.27
13.5369
12.5369
12.5369
21.77
20.77
22.136
20.404
21.27
23.0021
19.538
21.27
21.77
18.6719
23.8681
20.77
21.27
21.27
24.7341
17.8059
21.77
20.77
16.9399
25.6002
21.27
21.77
21.27
26.4662
16.0739
21.27
21.77
21.27
21.77
21.27
21.77
21.27
5.0369
5.5369
4.0369
6.5369
3.5369
7.0369
2.5369
8.0369
2.0369
8.5369
1.0369
9.5369
0.5369
10.0369
10.0369
11.0369
11.0369
11.5369
22.245
22.245
20.0055
20.8025
20.2951
20.2951
22.5346
21.7375
20.7951
20.7951
19.9365
19.1394
22.6035
23.4006
21.745
21.745
22.245
22.245
24.2666
20.2951
23.4696
18.2734
20.2951
19.0705
20.7951
20.7951
21.745
21.745
24.3356
25.1327
18.2045
17.4074
22.245
22.245
20.2951
20.2951
25.9987
25.2016
16.5414
17.3384
20.7951
20.7951
22.245
22.245
21.807
21.58
20.7331
26.1562
27.0031
26.7762
16.3839
15.5369
15.7639
20.7951
20.7951
22.245
22.245
20.7951
20.7951
22.245
22.245
20.7951
20.7951
22.245
22.245
20.7331
20.96
21.807
5.6195
4.9293
4.9543
5.6446
3.4543
4.1446
7.1196
6.4293
4.1195
3.4293
6.4543
7.1446
1.9543
2.6446
8.6195
7.9293
2.6196
1.9293
7.9543
8.6446
0.4543
1.1446
1.0739
0.2269
0
9.7269
9.7269
11.3469
11.3469
8
8
8
8
8
8
49
49
51
52
53
54
51
52
53
54
55
55
0
Compound
Canonicalized
5
2012.02.08
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
657
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
39
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07C300240000000000000000000000000000000000030000000000000000001000000180C000000000C008858003201800000228002204200704200402000000888180000880820228011108020002080000888070080C00E10000000000000002000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-dodecylbenzenesulfonate;trihexyl(tetradecyl)phosphonium
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-dodecylbenzenesulfonate;trihexyl(tetradecyl)phosphonium
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-dodecylbenzenesulfonate;trihexyl(tetradecyl)phosphanium
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-dodecylbenzenesulfonate;trihexyl(tetradecyl)phosphanium
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-laurylbesylate;trihexyl(myristyl)phosphonium
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C32H68P.C18H30O3S/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h5-32H2,1-4H3;13-16H,2-12H2,1H3,(H,19,20,21)/q+1;/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
QYVUEKOYAAABON-UHFFFAOYSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
808.689605
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C50H97O3PS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
809.342142
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
65.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
808.689605
55
0
0
0
0
0
0
0
2
1