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69227-89-0 | 8-[(4-methylphenyl)amino]-5-[4-[(4-methylphenyl)amino]-5-sulfo-naphthalen-1-yl]naphthalene-1-sulfonic acid
CAS No: 69227-89-0 Catalog No: AG005KIT MDL No:
Product Description
Catalog Number:
AG005KIT
Chemical Name:
8-[(4-methylphenyl)amino]-5-[4-[(4-methylphenyl)amino]-5-sulfo-naphthalen-1-yl]naphthalene-1-sulfonic acid
CAS Number:
69227-89-0
Molecular Formula:
C34H28N2O6S2
Molecular Weight:
624.7259
IUPAC Name:
8-(4-methylanilino)-5-[4-(4-methylanilino)-5-sulfonaphthalen-1-yl]naphthalene-1-sulfonic acid
InChI:
InChI=1S/C34H28N2O6S2/c1-21-9-13-23(14-10-21)35-29-19-17-25(27-5-3-7-31(33(27)29)43(37,38)39)26-18-20-30(36-24-15-11-22(2)12-16-24)34-28(26)6-4-8-32(34)44(40,41)42/h3-20,35-36H,1-2H3,(H,37,38,39)(H,40,41,42)
InChI Key:
WOAHRDOCGJWELW-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)Nc1ccc(c2c1c(ccc2)S(=O)(=O)O)c1ccc(c2c1cccc2S(=O)(=O)O)Nc1ccc(cc1)C
Properties
Complexity:
1080
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
624.139g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
624.726g/mol
Monoisotopic Mass:
624.139g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
150A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.4
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