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25188-53-8 | 2-Naphthalenesulfonic acid, 3-[2-[4-[2-(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxy-7-(phenylamino)-
CAS No: 25188-53-8 Catalog No: AG002QST MDL No:
Product Description
Catalog Number:
AG002QST
Chemical Name:
2-Naphthalenesulfonic acid, 3-[2-[4-[2-(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxy-7-(phenylamino)-
CAS Number:
25188-53-8
Molecular Formula:
C32H29N5O8S2
Molecular Weight:
675.7314
IUPAC Name:
7-anilino-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
InChI:
InChI=1S/C32H29N5O8S2/c1-18-12-20(3)30(28(13-18)46(39,40)41)36-34-25-17-27(45-4)26(14-19(25)2)35-37-31-29(47(42,43)44)16-21-15-23(10-11-24(21)32(31)38)33-22-8-6-5-7-9-22/h5-17,33,38H,1-4H3,(H,39,40,41)(H,42,43,44)
InChI Key:
XRCOXKGRXOPBFA-UHFFFAOYSA-N
SMILES:
COc1cc(N=Nc2c(C)cc(cc2S(=O)(=O)O)C)c(cc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)Nc1ccccc1)C
EC Number:
246-728-4
UNII:
96W4PG2770
Properties
Complexity:
1320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
675.146g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
675.731g/mol
Monoisotopic Mass:
675.146g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
216A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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