Quinacrine ethyl mustard

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Basic information

CAS: 10072-25-0
Standard SMILES: COc1ccc2nc3cc(Cl)ccc3c([NH2+]CC[NH+](CCCl)CCCl)c2c1.[Cl-].[Cl-]
InChIKey: LIBUVSXLVIDYDV-UHFFFAOYSA-N
Molecular formula: C20H24Cl5N3O
Average molar mass: 499.7 g/mol
Monoisotopic mass: 497.036201

Names & identifiers

Preferred name: Quinacrine ethyl mustard
IUPAC: bis(2-chloroethyl)-[2-[(6-chloro-2-methoxyacridin-9-yl)azaniumyl]ethyl]azanium dichloride

Names & synonyms

Quinacrine ethyl mustardICR-48bNSC-34372NSC 343729-(2-(Di(2-chloroethyl)amino)ethylamino)-6-chloro-2-methoxyacridineAcridine, 9-(2-(bis(2-chloroethyl)amino)ethylamino)-6-chloro-2-methoxy-, dihydrochloride, hydrateAcridine, 9-((2-(bis(2-chloroethyl)amino)ethyl)amino)-6-chloro-2-methoxy-, dihydrochloride

Database identifiers

CAS: 10072-25-0
PubChem CID: 24898

Properties

Computed structural properties

Topological polar surface area: 43.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 9
Heavy atoms: 29
Formal charge: 0
Complexity: 439

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Compound notes

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