11057
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
17
7
7
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
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
4
1
2
2
2
3
3
3
4
4
4
5
5
5
6
6
7
7
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
17
18
19
20
21
22
23
24
24
24
25
25
25
26
26
26
27
27
27
28
28
28
29
29
29
16
26
27
15
24
25
17
28
29
6
7
8
10
12
9
11
13
14
19
31
18
30
21
33
20
32
22
34
23
35
18
20
19
21
22
23
37
36
39
38
41
40
42
43
44
45
46
47
48
49
50
51
52
53
57
58
59
54
55
56
1
1
1
1
1
1
2
1
1
1
1
2
2
1
2
1
1
1
1
1
1
1
2
1
2
1
2
1
2
1
2
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
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
4.6171
1.403
8.3312
4.8671
4.8671
5.7331
4.001
4.8671
3.135
5.7331
4.001
6.5991
5.7331
4.001
7.4651
2.269
4.8671
6.5991
2.269
7.4651
3.135
5.7331
4.001
9.1972
8.3312
1.403
0.5369
4.001
5.7331
5.1962
3.135
6.5991
4.538
6.27
3.4641
1.732
6.5991
3.135
8.0021
3.4641
6.27
8.8872
9.7341
9.5072
8.9512
8.3312
7.7112
2.023
1.403
0.783
0.2269
0
0.8469
5.4231
6.27
6.0431
3.691
3.4641
4.311
0
9.5369
9.5369
3.5369
7.5369
8.0369
8.0369
6.5369
7.5369
9.0369
9.0369
7.5369
6.0369
6.0369
9.0369
9.0369
4.5369
9.5369
8.0369
8.0369
9.5369
5.0369
5.0369
9.0369
10.5369
10.5369
9.0369
3.0369
3.0369
9.3469
6.9169
6.9169
9.3469
6.3469
6.3469
7.7269
10.1569
10.1569
7.7269
4.7269
4.7269
8.5
8.7269
9.5739
10.5369
11.1569
10.5369
10.5369
11.1569
10.5369
9.5739
8.7269
8.5
2.5
2.7269
3.5739
3.5739
2.7269
2.5
8
8
8
8
8
8
8
8
8
8
8
8
6
6
7
7
9
10
11
12
15
15
16
16
10
12
9
11
19
18
21
20
18
20
19
21
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
542
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B0000040000000000000000000000000000000000306080000000000000014000001C00000000000C0881180432C083000000A00324624400820000210200088800186498082022C0919184200860800048C8071080C00E08000000000000001000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[4-[bis[4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-ammonium;chloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
[4-[bis[4-(dimethylamino)phenyl]methylidene]-1-cyclohexa-2,5-dienylidene]-dimethylammonium;chloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;chloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-azanium;chloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[4-[bis[4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-ammonium;chloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
407.212826
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C25H30ClN3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
407.9788
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
9.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
407.212826
29
0
0
0
0
0
0
0
2
1