Benzoic acid, p-((2,4-diamino-6-((5-((2-chloroethyl)ethylamino)pentyl)amino)-5-pyrimidinyl)azo)-, ethyl ester, hydrochloride, hydrate (2:2:3)

HCID 29672

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Basic information

CAS: 19581-15-8
Standard SMILES: CCOC(=O)c1ccc(N=Nc2c(N)nc(N)nc2NCCCCCN(CC)CCCl)cc1.Cl
InChIKey: MTXQIRQDIBZRJW-UHFFFAOYSA-N
Molecular formula: C22H34Cl2N8O2
Average molar mass: 513.5 g/mol
Monoisotopic mass: 512.2181777

Names & identifiers

Preferred name: Benzoic acid, p-((2,4-diamino-6-((5-((2-chloroethyl)ethylamino)pentyl)amino)-5-pyrimidinyl)azo)-, ethyl ester, hydrochloride, hydrate (2:2:3)
IUPAC: ethyl 4-[[2,4-diamino-6-[5-[2-chloroethyl(ethyl)amino]pentylamino]pyrimidin-5-yl]diazenyl]benzoate;hydrochloride

Names & synonyms

19581-15-8Benzoic acid, p-((2,4-diamino-6-((5-((2-chloroethyl)ethylamino)pentyl)amino)-5-pyrimidinyl)azo)-, ethyl ester, hydrochloride, hydrate (2:2:3)

Database identifiers

CAS: 19581-15-8
PubChem CID: 29672

Properties

Computed structural properties

Topological polar surface area: 144 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 10
Rotatable bonds: 15
Heavy atoms: 34
Formal charge: 0
Complexity: 577

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