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83006-68-2 | Benzenesulfonic acid,5-(1,1-dimethylethyl)-2-[[4-[[4-(1,1-dimethylethyl)phenyl]amino]-9,10-dihydro-5,8-dihydroxy-9,10-dioxo-1-anthracenyl]amino]-,sodium salt (1:1)
CAS No: 83006-68-2 Catalog No: AG004YGQ MDL No:
Product Description
Catalog Number:
AG004YGQ
Chemical Name:
Benzenesulfonic acid,5-(1,1-dimethylethyl)-2-[[4-[[4-(1,1-dimethylethyl)phenyl]amino]-9,10-dihydro-5,8-dihydroxy-9,10-dioxo-1-anthracenyl]amino]-,sodium salt (1:1)
CAS Number:
83006-68-2
Molecular Formula:
C34H33N2NaO7S
Molecular Weight:
636.6898
IUPAC Name:
sodium;5-tert-butyl-2-[[4-(4-tert-butylanilino)-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
InChI:
InChI=1S/C34H34N2O7S.Na/c1-33(2,3)18-7-10-20(11-8-18)35-22-13-14-23(36-21-12-9-19(34(4,5)6)17-26(21)44(41,42)43)28-27(22)31(39)29-24(37)15-16-25(38)30(29)32(28)40;/h7-17,35-38H,1-6H3,(H,41,42,43);/q;+1/p-1
InChI Key:
LYQIEAINLLYXME-UHFFFAOYSA-M
SMILES:
Oc1ccc(c2c1C(=O)c1c(ccc(c1C2=O)Nc1ccc(cc1)C(C)(C)C)Nc1ccc(cc1S(=O)(=O)[O-])C(C)(C)C)O.[Na+]
EC Number:
280-117-3
Properties
Complexity:
1170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
636.191g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
636.695g/mol
Monoisotopic Mass:
636.191g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
164A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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