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3-((2-Amino-6-sulfonaphthalen-1-yl)diazenyl)-4-hydroxy-7-(3-(5-hydroxy-6-((2-methoxyphenyl)diazenyl)-7-sulfonaphthalen-2-yl)ureido)naphthalene-2-sulfonic acid

HCID 413248
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Basic information

CAS
7147-79-7
Standard SMILES
COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c(O)c(N=Nc5c(N)ccc6cc(S(=O)(=O)O)ccc56)c(S(=O)(=O)O)cc4c3)ccc2c1O
InChIKey
FUQRIISLSITXHV-UHFFFAOYSA-N
Molecular formula
C38H29N7O13S3
Average molar mass
887.9 g/mol
Monoisotopic mass
887.09854753

Names & identifiers

Preferred name
3-((2-Amino-6-sulfonaphthalen-1-yl)diazenyl)-4-hydroxy-7-(3-(5-hydroxy-6-((2-methoxyphenyl)diazenyl)-7-sulfonaphthalen-2-yl)ureido)naphthalene-2-sulfonic acid
IUPAC
7-[[6-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid

Names & synonyms

CHEMBL1091751NSC456227147-79-7BDBM50316079NSC-456223-((2-amino-6-sulfonaphthalen-1-yl)diazenyl)-4-hydroxy-7-(3-(5-hydroxy-6-((2-methoxyphenyl)diazenyl)-7-sulfonaphthalen-2-yl)ureido)naphthalene-2-sulfonic acid2-Naphthalenesulfonic acid, 3-[(E)-(2-amino-6-sulfo-1-naphthalenyl)azo]-4-hydroxy-7-[[[[5-hydroxy-6-[(E)-(2-methoxyphenyl)azo]-7-sulfo-2-naphthalenyl]amino]carbonyl]amino]-7-[[6-[(E)-(2-amino-6-sulfo-1-naphthyl)azo]-5-hydroxy-7-sulfo-2-naphthyl]carbamoylamino]-4-hydroxy-3-[(E)-(2-methoxyphenyl)azo]naphthalene-2-sulfonic acid

Database identifiers

CAS
7147-79-7
PubChem CID
413248
ChEMBL
CHEMBL1091751

Properties

Computed structural properties

XLogP
4.6
Topological polar surface area
355 Ų
Hydrogen bond donors
8
Hydrogen bond acceptors
18
Rotatable bonds
10
Heavy atoms
61
Formal charge
0
Complexity
1,950

Related reactions

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Compound notes

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