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23622-54-0 | 2,7-Naphthalenedisulfonic acid, 5-(acetylamino)-4-hydroxy-3-[2-[4-methoxy-3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-
CAS No: 23622-54-0 Catalog No: AG002NXS MDL No:
Product Description
Catalog Number:
AG002NXS
Chemical Name:
2,7-Naphthalenedisulfonic acid, 5-(acetylamino)-4-hydroxy-3-[2-[4-methoxy-3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-
CAS Number:
23622-54-0
Molecular Formula:
C21H21N3O15S4
Molecular Weight:
683.6625
IUPAC Name:
5-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
InChI:
InChI=1S/C21H21N3O15S4/c1-11(25)22-15-10-14(41(29,30)31)7-12-8-18(42(32,33)34)20(21(26)19(12)15)24-23-13-3-4-16(38-2)17(9-13)40(27,28)6-5-39-43(35,36)37/h3-4,7-10,26H,5-6H2,1-2H3,(H,22,25)(H,29,30,31)(H,32,33,34)(H,35,36,37)
InChI Key:
VZLZQCMLVISMIY-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1S(=O)(=O)CCOS(=O)(=O)O)N=Nc1c(O)c2c(NC(=O)C)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
EC Number:
245-791-5
Properties
Complexity:
1460
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
682.986g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
17
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
683.645g/mol
Monoisotopic Mass:
682.986g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
323A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
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