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25180-11-4 | 2,7-Naphthalenedisulfonic acid, 4-hydroxy-5-[2-[4-[2-[4-[2-[1-hydroxy-6-(phenylamino)-3-sulfo-2-naphthalenyl]diazenyl]-6-sulfo-1-naphthalenyl]diazenyl]-1-naphthalenyl]diazenyl]-
CAS No: 25180-11-4 Catalog No: AG002QSN MDL No:
Product Description
Catalog Number:
AG002QSN
Chemical Name:
2,7-Naphthalenedisulfonic acid, 4-hydroxy-5-[2-[4-[2-[4-[2-[1-hydroxy-6-(phenylamino)-3-sulfo-2-naphthalenyl]diazenyl]-6-sulfo-1-naphthalenyl]diazenyl]-1-naphthalenyl]diazenyl]-
CAS Number:
25180-11-4
Molecular Formula:
C46H31N7O14S4
Molecular Weight:
1034.0368
IUPAC Name:
4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
InChI:
InChI=1S/C46H31N7O14S4/c54-42-24-31(70(62,63)64)20-26-19-30(69(59,60)61)23-41(44(26)42)52-50-38-15-14-37(33-8-4-5-9-34(33)38)48-49-39-16-17-40(36-22-29(68(56,57)58)11-13-35(36)39)51-53-45-43(71(65,66)67)21-25-18-28(10-12-32(25)46(45)55)47-27-6-2-1-3-7-27/h1-24,47,54-55H,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)
InChI Key:
FEPFZIRBHFDQOT-UHFFFAOYSA-N
SMILES:
Oc1c2ccc(cc2cc(c1N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=Nc1ccc(c2c1cccc2)N=Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Nc1ccccc1
EC Number:
246-712-7
UNII:
J64Q7V24A1
Properties
Complexity:
2410
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1033.081g/mol
Formal Charge:
0
Heavy Atom Count:
71
Hydrogen Bond Acceptor Count:
21
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
1034.029g/mol
Monoisotopic Mass:
1033.081g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
378A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.1
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