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Bendamustine Chloro Dimer Impurity

CAT: 1596-AR-B01119-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAS Number
1228551-91-4
Synonyms
4- (5- ((2- ((4- (5- (bis (2-chloroethyl) amino) -1-methyl-1H-benzo[d]imidazol-2-yl) butanoyl) oxy) ethyl) (2-chloroethyl) amino) -1-methyl-1H-benzo[d]imidazol-2-yl) butanoic acid; 5-[bis (2-Chloroethyl) amino]-1-methyl-1H-benzimidazole-2-butanoic Acid 2-[[2- (3-Carboxypropyl) -1-methyl-1H-benzimidazol-5-yl] (2-chloroethyl) amino]ethyl Ester; 4- (5- ((2- ((4- (5- (Bis (2-chloroethyl) amino) -1-methyl-1H-benzo[d]imidazol-2-yl) butanoyl) oxy) ethyl) (2-chloroethyl) amino) -1-methyl-1H-benzo[d]imidazol-2-yl) butanoic Acid; Bendamustine USP Related Compound H
Molecular Formula
C32H41Cl3N6O4
Molecular Weight
680.07
API Name
Bendamustine

Chemical Information

1H-Benzimidazole-2-butanoic acid, 5-(bis(2-chloroethyl)amino)-1-methyl-, 2-((2-(3-carboxypropyl)-1-methyl-1H-benzimidazol-5-yl)(2-chloroethyl)amino)ethyl ester
CAS Number1228551-91-4
PubChem CID66627855
IUPAC Name4-[5-[2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
Molecular FormulaC32H41Cl3N6O4
Molecular Weight680.1
XLogP5.3
Topological Polar Surface Area106
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count20
Heavy Atom Count45
Formal Charge0
Complexity918
SMILES
CN1C2=C(C=C(C=C2)N(CCOC(=O)CCCC3=NC4=C(N3C)C=CC(=C4)N(CCCl)CCCl)CCCl)N=C1CCCC(=O)O
InChI
InChI=1S/C32H41Cl3N6O4/c1-38-28-12-10-24(22-26(28)36-29(38)5-3-7-31(42)43)41(18-15-35)19-20-45-32(44)8-4-6-30-37-25-21-23(9-11-27(25)39(30)2)40(16-13-33)17-14-34/h9-12,21-22H,3-8,13-20H2,1-2H3,(H,42,43)
InChIKey
RSSXIQCZWSXHBO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1H-Benzimidazole-2-butanoic acid, 5-(bis(2-chloroethyl)amino)-1-methyl-, 2-((2-(3-carboxypropyl)-1-methyl-1H-benzimidazol-5-yl)(2-chloroethyl)amino)ethyl ester
CAS: 1228551-91-4
CID: 66627855
Formula: C32H41Cl3N6O4
MW: 680.1
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight680.1
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count20
Exact Mass678.225487
Monoisotopic Mass678.225487
Topological Polar Surface Area106 Ų
Heavy Atom Count45
Formal Charge0
Complexity918
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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