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25956-35-8 | 2-Anthracenesulfonic acid, 1-amino-4-[(3-amino-2-methyl-5-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo-
CAS No: 25956-35-8 Catalog No: AG002R79 MDL No:
Product Description
Catalog Number:
AG002R79
Chemical Name:
2-Anthracenesulfonic acid, 1-amino-4-[(3-amino-2-methyl-5-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo-
CAS Number:
25956-35-8
Molecular Formula:
C21H17N3O8S2
Molecular Weight:
503.5050
IUPAC Name:
1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
InChI:
InChI=1S/C21H17N3O8S2/c1-9-13(22)6-10(33(27,28)29)7-14(9)24-15-8-16(34(30,31)32)19(23)18-17(15)20(25)11-4-2-3-5-12(11)21(18)26/h2-8,24H,22-23H2,1H3,(H,27,28,29)(H,30,31,32)
InChI Key:
QESOMBMPKAMMLJ-UHFFFAOYSA-N
SMILES:
Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1cc(cc(c1C)N)S(=O)(=O)O
EC Number:
247-369-6
Properties
Complexity:
1040
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
503.046g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
503.5g/mol
Monoisotopic Mass:
503.046g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
224A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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