Chemical identity

Bendamustine Trihydroxyethyl Dimer Impurity/ Bendamustine Deschloro Dimer Impurity

CAS 1391052-61-1 · C32H44N6O7

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-07845
PubChem CID71260312
NameBendamustine Trihydroxyethyl Dimer Impurity/ Bendamustine Deschloro Dimer Impurity
CAS RN1391052-61-1
Molecular formulaC32H44N6O7
Molecular weight624.73 g/mol
IUPAC name4-(5-((2-((4-(5-(bis(2-hydroxyethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoyl)oxy)ethyl)(2-hydroxyethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoic acid
InChIKeyVHWAIJZTTMEEBD-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 71260312
Two-dimensional chemical structure of Bendamustine Trihydroxyethyl Dimer Impurity/ Bendamustine Deschloro Dimer Impurity, CAS 1391052-61-1
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count4
Secondary amines0
Tertiary amines2
N-methyl amine sites0
SMILESCN1C2=C(C=C(C=C2)N(CCO)CCOC(=O)CCCC3=NC4=C(N3C)C=CC(=C4)N(CCO)CCO)N=C1CCCC(=O)O
InChINot listed
Formula from structureC32H44N6O7
Molecular weight from structure624.73 g/mol

03Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site2 candidates
Chemical structure of Bendamustine Trihydroxyethyl Dimer Impurity/ Bendamustine Deschloro Dimer Impurity with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Bendamustine Trihydroxyethyl Dimer Impurity/ Bendamustine Deschloro Dimer Impurity, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C31H41N7O8
Candidate SMILES
Cn1c(CCCC(=O)OCCN(CCO)c2ccc3c(c2)nc(CCCC(=O)O)n3N=O)nc2cc(N(CCO)CCO)ccc21
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C31H41N7O8
Candidate SMILES
Cn1c(CCCC(=O)O)nc2cc(N(CCO)CCOC(=O)CCCc3nc4cc(N(CCO)CCO)ccc4n3N=O)ccc21

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 1391052-61-1 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1391052-61-1 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Bendamustine

View API and impurity family

Other names

  • Bendamustine Trihydroxyethyl Dimer Impurity
  • Bendamustine Deschloro Dimer Impurity
  • 1391052-61-1
  • 4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
  • 1H-Benzimidazole-2-butanoic acid, 5-[bis(2-hydroxyethyl)amino]-1-methyl-, 2-[[2-(3-carboxypropyl)-1-methyl-1H-benzimidazol-5-yl](2-hydroxyethyl)amino]ethyl ester
  • 4-(5-((2-((4-(5-(Bis(2-hydroxyethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoyl)oxy)ethyl)(2-hydroxyethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoic acid
  • Bendamustine Impurity 83
  • D4HUU9Z8WY
  • 4-[5-((2-((4-(5-(Bis(2-hydroxyethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoyl)oxy)ethyl)(2-hydroxyethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanic Acid
  • SCHEMBL14700719
  • DTXSID001099608
  • RFC05261

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources