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10132-80-6 | [2,6':2',6''-Terbenzothiazole]-7-sulfonic acid, 2''-(4-aminophenyl)-6-methyl-, sodium salt (1:1)
CAS No: 10132-80-6 Catalog No: AG00047Z MDL No:
Product Description
Catalog Number:
AG00047Z
Chemical Name:
[2,6':2',6''-Terbenzothiazole]-7-sulfonic acid, 2''-(4-aminophenyl)-6-methyl-, sodium salt (1:1)
CAS Number:
10132-80-6
Molecular Formula:
C28H17N4NaO3S4
Molecular Weight:
608.7094
IUPAC Name:
sodium;2-[2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate
InChI:
InChI=1S/C28H18N4O3S4.Na/c1-14-2-9-21-24(25(14)39(33,34)35)38-28(32-21)17-6-11-20-23(13-17)37-27(31-20)16-5-10-19-22(12-16)36-26(30-19)15-3-7-18(29)8-4-15;/h2-13H,29H2,1H3,(H,33,34,35);/q;+1/p-1
InChI Key:
AKGLQCZVRWSQHL-UHFFFAOYSA-M
SMILES:
Nc1ccc(cc1)c1nc2c(s1)cc(cc2)c1nc2c(s1)cc(cc2)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-].[Na+]
EC Number:
233-370-9
Properties
Complexity:
999
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
608.008g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
608.699g/mol
Monoisotopic Mass:
608.008g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
215A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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