Chemical identity

Dabigatran Impurity 49

CAS not listed · C33H38N6O6

01Identity

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

Lazychem IDLC-38614
PubChem CID70968117
NameDabigatran Impurity 49
CAS RNNot listed
Molecular formulaC33H38N6O6
Molecular weight614.7 g/mol
IUPAC namemethyl 3-[[2-[[4-(hexoxycarbonylcarbamoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
InChIKeyAGJDHZFLXRJYSJ-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 70968117
Two-dimensional chemical structure of Dabigatran Impurity 49
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 amines1
Tertiary amines0
N-methyl amine sites0
SMILESCCCCCCOC(=O)NC(=O)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OC)C4=CC=CC=N4
InChINot listed
Formula from structureC33H38N6O6
Molecular weight from structure614.7 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 Dabigatran Impurity 49 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 Dabigatran Impurity 49, 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
C33H37N7O7
Candidate SMILES
CCCCCCOC(=O)NC(=O)c1ccc(N(Cc2nc3cc(C(=O)N(CCC(=O)OC)c4ccccn4)ccc3n2C)N=O)cc1
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C32H35N7O7
Candidate SMILES
CCCCCCOC(=O)NC(=O)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OC)c4ccccn4)ccc3n2N=O)cc1

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 FOUNDNo CAS number is available for an exact comparison.
SCOMETNO EXACT REVIEWED CAS MATCHNo CAS number is available for an exact comparison.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

No parent compound is listed.

Other names

No synonyms are listed.

Related records from the same parent family

No related records are linked by parent name.

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