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14408-24-3 | 2-Naphthalenesulfonic acid, 7-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]methylamino]-4-hydroxy-3-[2-(4-methoxy-2-sulfophenyl)diazenyl]-
CAS No: 14408-24-3 Catalog No: AG001IW5 MDL No:
Product Description
Catalog Number:
AG001IW5
Chemical Name:
2-Naphthalenesulfonic acid, 7-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]methylamino]-4-hydroxy-3-[2-(4-methoxy-2-sulfophenyl)diazenyl]-
CAS Number:
14408-24-3
Molecular Formula:
C27H22ClN7O11S3
Molecular Weight:
752.1519
IUPAC Name:
7-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]methylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
InChI:
InChI=1S/C27H22ClN7O11S3/c1-46-17-5-9-20(21(12-17)48(40,41)42)34-35-24-22(49(43,44)45)11-14-10-16(4-8-19(14)25(24)36)29-13-23-31-26(28)33-27(32-23)30-15-2-6-18(7-3-15)47(37,38)39/h2-12,29,36H,13H2,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,30,31,32,33)
InChI Key:
LKUAGIQJAWEYKU-UHFFFAOYSA-N
SMILES:
COc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)NCc1nc(Cl)nc(n1)Nc1ccc(cc1)S(=O)(=O)O
EC Number:
238-385-4
Properties
Complexity:
1470
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
751.023g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
752.141g/mol
Monoisotopic Mass:
751.023g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
305A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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