5-(Acetylamino)-4-hydroxy-3-((4-(((6-sulfo-2-naphthyl)amino)carbonyl)phenyl)diazenyl)-2,7-naphthalenedisulfonic acid

HCID 413241

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Basic information

CAS: 7147-78-6
Standard SMILES: CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(C(=O)Nc4ccc5cc(S(=O)(=O)O)ccc5c4)cc3)c(O)c12
InChIKey: AGAYOPKBEBHPJJ-UHFFFAOYSA-N
Molecular formula: C29H22N4O12S3
Average molar mass: 714.7 g/mol
Monoisotopic mass: 714.03963567

Names & identifiers

Preferred name: 5-(Acetylamino)-4-hydroxy-3-((4-(((6-sulfo-2-naphthyl)amino)carbonyl)phenyl)diazenyl)-2,7-naphthalenedisulfonic acid
IUPAC: 5-acetamido-4-hydroxy-3-[[4-[(6-sulfonaphthalen-2-yl)carbamoyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid

Names & synonyms

NSC45614NSC 456147147-78-65-(Acetylamino)-4-hydroxy-3-((4-(((6-sulfo-2-naphthyl)amino)carbonyl)phenyl)diazenyl)-2,7-naphthalenedisulfonic acidCHEMBL10924445-acetamido-4-hydroxy-3-[(E)-[4-[(6-sulfo-2-naphthyl)carbamoyl]phenyl]azo]naphthalene-2,7-disulfonic acid

Database identifiers

CAS: 7147-78-6
PubChem CID: 413241
ChEMBL: CHEMBL1092444

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 291 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 14
Rotatable bonds: 8
Heavy atoms: 48
Formal charge: 0
Complexity: 1,550

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