5-(Acetylamino)-4-hydroxy-3-((4-((4-sulfoanilino)carbonyl)phenyl)diazenyl)-2,7-naphthalenedisulfonic acid

HCID 413162

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Basic information

CAS: 7248-34-2
Standard SMILES: CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(C(=O)Nc4ccc(S(=O)(=O)O)cc4)cc3)c(O)c12
InChIKey: KZIQIRYGVUPTBY-UHFFFAOYSA-N
Molecular formula: C25H20N4O12S3
Average molar mass: 664.6 g/mol
Monoisotopic mass: 664.02398561

Names & identifiers

Preferred name: 5-(Acetylamino)-4-hydroxy-3-((4-((4-sulfoanilino)carbonyl)phenyl)diazenyl)-2,7-naphthalenedisulfonic acid
IUPAC: 5-acetamido-4-hydroxy-3-[[4-[(4-sulfophenyl)carbamoyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid

Names & synonyms

NSC 452147248-34-25-(Acetylamino)-4-hydroxy-3-((4-((4-sulfoanilino)carbonyl)phenyl)diazenyl)-2,7-naphthalenedisulfonic acidNSC45214CHEMBL10927415-acetamido-4-hydroxy-3-[(E)-[4-[(4-sulfophenyl)carbamoyl]phenyl]azo]naphthalene-2,7-disulfonic acid

Database identifiers

CAS: 7248-34-2
PubChem CID: 413162
ChEMBL: CHEMBL1092741

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 291 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 14
Rotatable bonds: 8
Heavy atoms: 44
Formal charge: 0
Complexity: 1,400

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