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Benzenamine, N,N-bis(2-chloroethyl)-4-(2-(5-(4-methyl-1-piperazinyl)(2,5'-bi-1H-benzimidazol)-2'-yl)ethyl)-, hydrochloride, hydrate (1:3:3)

HCID 3074544
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Basic information

CAS
159277-18-6
Standard SMILES
CN1CCN(c2ccc3nc(-c4ccc5nc(CCc6ccc(N(CCCl)CCCl)cc6)[nH]c5c4)[nH]c3c2)CC1.Cl.Cl.Cl
InChIKey
HJZRUHWJNDEBAQ-UHFFFAOYSA-N
Molecular formula
C31H38Cl5N7
Average molar mass
685.9 g/mol
Monoisotopic mass
683.163133

Names & identifiers

Preferred name
Benzenamine, N,N-bis(2-chloroethyl)-4-(2-(5-(4-methyl-1-piperazinyl)(2,5'-bi-1H-benzimidazol)-2'-yl)ethyl)-, hydrochloride, hydrate (1:3:3)
IUPAC
N,N-bis(2-chloroethyl)-4-[2-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]ethyl]aniline;trihydrochloride

Names & synonyms

159277-18-6Benzenamine, N,N-bis(2-chloroethyl)-4-(2-(5-(4-methyl-1-piperazinyl)(2,5'-bi-1H-benzimidazol)-2'-yl)ethyl)-, hydrochloride, hydrate (1:3:3)DTXSID50166620N,N-Bis(2-chloroethyl)-4-{2-[6-(4-methylpiperazin-1-yl)-1H,3'H-[2,5'-bi-1,3-benzimidazol]-2'-yl]ethyl}aniline--hydrogen chloride (1/3)

Database identifiers

CAS
159277-18-6
PubChem CID
3074544
DTXSID
DTXSID50166620

Properties

Computed structural properties

Topological polar surface area
67.1 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
5
Rotatable bonds
10
Heavy atoms
43
Formal charge
0
Complexity
769

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