44135688
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
16
16
11
11
8
8
8
8
8
8
8
7
7
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
3
1
4
1
6
-1
9
-1
1
1
1
1
2
2
2
2
5
12
12
12
13
14
14
15
15
15
16
17
17
18
18
19
20
20
20
21
21
22
23
25
26
26
27
27
28
28
28
29
29
29
30
30
31
6
7
8
16
9
10
11
19
24
13
14
35
21
16
17
18
19
26
22
23
28
24
27
25
22
23
29
24
25
32
33
34
30
36
31
37
38
39
40
41
42
43
31
44
45
1
2
2
1
1
2
2
1
2
1
1
1
2
1
2
1
1
2
2
1
1
1
2
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
13
-1
12
21
24
25
3
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
3.732
8.0622
7.1962
2.866
8.0622
3.732
2.732
4.732
8.0622
7.0622
9.0622
5.4641
6.3301
4.5981
8.9282
3.732
4.5981
8.9282
8.0622
2.866
7.1962
2.866
3.732
8.0622
7.1962
9.8222
9.8222
5.4641
2
10.7282
10.7282
2.3291
3.732
6.6592
5.4641
9.815
9.815
5.7741
6.001
5.1541
2.31
1.4631
1.69
11.2639
11.2639
0
-1.5
-3
-1.5
2.5
-1
0
0
-2.5
-1.5
-1.5
1
1.5
1.5
0
1
2.5
1
-0.5
2.5
1
1.5
3
1.5
0
-0.5347
1.5347
3
3
-0.0208
1.0208
1.19
3.62
-0.31
0.38
-1.1546
2.1546
2.4631
3.31
3.5369
3.5369
3.31
2.4631
-0.3329
1.3329
1
8
8
8
8
8
8
8
8
8
8
8
8
13
14
14
15
15
16
17
18
20
20
26
27
30
21
16
17
18
26
22
23
27
22
23
30
31
31
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
902
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C07B3830600000000000000000000000000000000000306080000000000000814000001E04180000000C0C81D80032C180620002A803A4724070D2044024000018881D3044D808203280959180210060880008C9871888C08E88000280001201001000050000240200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;3-[(2,4-dimethyl-6-sulfonato-phenyl)hydrazono]-4-oxo-naphthalene-1-sulfonate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;3-[(2,4-dimethyl-6-sulfonatophenyl)hydrazinylidene]-4-oxo-1-naphthalenesulfonate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;3-[(2,4-dimethyl-6-sulfonatophenyl)hydrazinylidene]-4-oxonaphthalene-1-sulfonate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;3-[(2,4-dimethyl-6-sulfonato-phenyl)hydrazinylidene]-4-oxidanylidene-naphthalene-1-sulfonate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;3-[(2,4-dimethyl-6-sulfonato-phenyl)hydrazono]-4-keto-naphthalene-1-sulfonate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H16N2O7S2.2Na/c1-10-7-11(2)17(16(8-10)29(25,26)27)20-19-14-9-15(28(22,23)24)12-5-3-4-6-13(12)18(14)21;;/h3-9,20H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
DMAUVYGQRYAMBL-UHFFFAOYSA-L
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
480.003781
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H14N2Na2O7S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
480.422499
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC(=C(C(=C1)S(=O)(=O)[O-])NN=C2C=C(C3=CC=CC=C3C2=O)S(=O)(=O)[O-])C.[Na+].[Na+]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC(=C(C(=C1)S(=O)(=O)[O-])NN=C2C=C(C3=CC=CC=C3C2=O)S(=O)(=O)[O-])C.[Na+].[Na+]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
173
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
480.003781
31
0
0
0
1
0
1
0
3
5