9805153
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
17
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
-1
2
1
2
2
2
2
3
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
10
11
11
11
12
12
12
13
13
14
14
14
15
15
15
16
16
16
17
17
17
18
18
18
19
19
19
20
20
20
21
21
21
22
22
22
23
23
23
24
24
25
25
26
26
26
27
27
27
28
28
29
29
30
30
30
31
32
32
32
33
33
33
3
5
7
8
4
34
35
6
36
37
13
38
39
9
40
41
42
43
44
45
46
47
10
48
49
11
50
51
12
52
53
14
54
55
24
25
15
56
57
16
58
59
17
60
61
18
62
63
19
64
65
20
66
67
21
68
69
22
70
71
23
72
73
26
74
75
28
76
29
77
27
78
79
30
80
81
31
82
31
83
32
84
85
86
33
87
88
89
90
91
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
14.4153
2.269
3.135
3.135
1.403
4.001
1.769
2.769
4.001
4.8671
4.8671
5.7331
1.403
5.7331
6.5991
6.5991
7.4651
7.4651
8.3312
8.3312
9.1972
9.1972
10.0632
0.5369
2.269
10.0632
10.9292
0.5369
2.269
10.9292
1.403
11.7953
11.7953
3.3471
3.7456
2.923
2.5244
1.1909
0.7924
4.2131
4.6116
2.3059
1.459
1.232
2.232
3.079
3.3059
3.789
3.3905
5.0791
5.4776
4.655
4.2565
5.9451
6.3437
5.521
5.1225
6.8112
7.2097
6.3871
5.9885
7.6772
8.0757
7.2531
6.8546
8.5432
8.9417
8.1191
7.7206
9.4092
9.8078
8.9851
8.5866
10.2753
10.6738
0
2.8059
9.8512
9.4526
11.1413
11.5398
0
2.8059
10.7172
10.3187
1.403
12.0073
12.4058
12.4153
11.7953
11.1753
10.37
4.12
4.62
5.62
3.62
6.12
4.986
3.254
7.12
7.62
8.62
9.12
2.62
10.12
10.62
11.62
12.12
13.12
13.62
14.62
15.12
16.12
16.62
2.12
2.12
17.62
18.12
1.12
1.12
19.12
0.62
19.62
20.62
4.0374
4.7277
6.2026
5.5123
4.2026
3.5123
5.5374
6.2277
5.296
5.523
4.676
2.944
2.717
3.564
7.7026
7.0123
7.0374
7.7277
9.2026
8.5123
8.5374
9.2277
10.7026
10.0123
10.0374
10.7277
12.2026
11.5123
11.5374
12.2277
13.7026
13.0123
13.0374
13.7277
15.2026
14.5123
14.5374
15.2277
16.7026
16.0123
16.0374
16.7277
2.43
2.43
18.2026
17.5123
17.5374
18.2277
0.81
0.81
19.7026
19.0123
0
19.0374
19.7277
20.62
21.24
20.62
8
8
8
8
8
8
13
13
24
25
28
29
24
25
28
29
31
31
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
369
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
23
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07A0000040000000000000000000000000000000000300000000000000000010000001C00000000000C00C118043200830000008002204200008200002000000888000804880820228091118420086080008888071080800E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
benzyl-docosyl-dimethyl-ammonium;chloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
docosyl-dimethyl-(phenylmethyl)ammonium;chloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
benzyl-docosyl-dimethylazanium;chloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
docosyl-dimethyl-(phenylmethyl)azanium;chloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
behenyl-benzyl-dimethyl-ammonium;chloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C31H58N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32(2,3)30-31-27-24-23-25-28-31;/h23-25,27-28H,4-22,26,29-30H2,1-3H3;1H/q+1;/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
BWNMWDJZWBEKKJ-UHFFFAOYSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
479.425779
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C31H58ClN
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
480.25192
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
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
479.425779
33
0
0
0
0
0
0
0
2
1