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18013-23-5 | 2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[[4-[[methyl[(4-methylphenyl)sulfonyl]amino]methyl]phenyl]amino]-9,10-dioxo-
CAS No: 18013-23-5 Catalog No: AG0021Q9 MDL No:
Product Description
Catalog Number:
AG0021Q9
Chemical Name:
2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[[4-[[methyl[(4-methylphenyl)sulfonyl]amino]methyl]phenyl]amino]-9,10-dioxo-
CAS Number:
18013-23-5
Molecular Formula:
C29H25N3O7S2
Molecular Weight:
591.6547
IUPAC Name:
1-amino-4-[4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
InChI:
InChI=1S/C29H25N3O7S2/c1-17-7-13-20(14-8-17)40(35,36)32(2)16-18-9-11-19(12-10-18)31-23-15-24(41(37,38)39)27(30)26-25(23)28(33)21-5-3-4-6-22(21)29(26)34/h3-15,31H,16,30H2,1-2H3,(H,37,38,39)
InChI Key:
BUXGNIRDPOLYKO-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)N(Cc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O)C
EC Number:
241-918-3
Properties
Complexity:
1180
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
591.113g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
591.653g/mol
Monoisotopic Mass:
591.113g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
181A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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