6-(4-Bis(beta-chloroethyl)aminophenylazo)-2-naphthalenesulfonic acid

HCID 59147

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Basic information

CAS: 101931-38-8
Standard SMILES: O=S(=O)(O)c1ccc2cc(N=Nc3ccc(N(CCCl)CCCl)cc3)ccc2c1
InChIKey: ZTJISAAUEAKLNY-UHFFFAOYSA-N
Molecular formula: C20H19Cl2N3O3S
Average molar mass: 452.4 g/mol
Monoisotopic mass: 451.052418

Names & identifiers

Preferred name: 6-(4-Bis(beta-chloroethyl)aminophenylazo)-2-naphthalenesulfonic acid
IUPAC: 6-[[4-[bis(2-chloroethyl)amino]phenyl]diazenyl]naphthalene-2-sulfonic acid

Names & synonyms

101931-38-8BRN 34864336-(4-Bis(beta-chloroethyl)aminophenylazo)-2-naphthalenesulfonic acid6-((p-(Bis(2-chloroethyl)amino)phenyl)azo)-2-naphthalenesulfonic acid2-NAPHTHALENESULFONIC ACID, 6-((p-(BIS(2-CHLOROETHYL)AMINO)PHENYL)AZO)-2-Naphthalenesulfonicacid, 6-[2-[4-[bis(2-chloroethyl)amino]phenyl]diazenyl]-2-Naphthalenesulfonic acid, 6-[2-[4-[bis(2-chloroethyl)amino]phenyl]diazenyl]-

Database identifiers

CAS: 101931-38-8
PubChem CID: 59147
Nikkaji: J68.222E

Properties

Computed structural properties

XLogP: 5
Topological polar surface area: 90.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 8
Heavy atoms: 29
Formal charge: 0
Complexity: 629

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