Chemical identity

2,2'-Methylene bis(ranitidine)

CAS not listed · C27H44N8O6S2

01Identity

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

Lazychem IDLC-37799
PubChem CID72941760
Name2,2'-Methylene bis(ranitidine)
CAS RNNot listed
Molecular formulaC27H44N8O6S2
Molecular weight640.8 g/mol
IUPAC name1-N',5-N'-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N,5-N-dimethyl-2,4-dinitropenta-1,4-diene-1,1,5,5-tetramine
InChIKeyDHFGZFWSNTVORH-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 72941760
Two-dimensional chemical structure of 2,2'-Methylene bis(ranitidine)
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 2 rings, includes aromatic atoms, includes aliphatic carbon, contains a nitro substructure. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count2
Secondary amines4
Tertiary amines2
N-methyl amine sites4
SMILESCNC(=C(CC(=C(NC)NCCSCC1=CC=C(O1)CN(C)C)[N+](=O)[O-])[N+](=O)[O-])NCCSCC2=CC=C(O2)CN(C)C
InChINot listed
Formula from structureC27H44N8O6S2
Molecular weight from structure640.8 g/mol

03Possible N-nitroso structures

Calculated from the exact published structure. These are structural screening candidates, not confirmed impurities, formation predictions or analytical findings.

Matched amine site3 candidates
Chemical structure of 2,2'-Methylene bis(ranitidine) with the matched amine site highlighted in amber
Amber marks the secondary-amine nitrogen and its attached bonds, or the tertiary N-methyl bond used for the dealkylation screen.
First calculated candidateUnverified identity
First calculated possible N-nitroso structure derived from 2,2'-Methylene bis(ranitidine), 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 1Direct secondary-amine nitrosation
Matched site
N atom 2
Calculated formula
C27H43N9O7S2
Candidate SMILES
CNC(NCCSCc1ccc(CN(C)C)o1)=C(CC(=C(NCCSCc1ccc(CN(C)C)o1)N(C)N=O)[N+](=O)[O-])[N+](=O)[O-]
Candidate 2Direct secondary-amine nitrosation
Matched site
N atom 10
Calculated formula
C27H43N9O7S2
Candidate SMILES
CNC(NCCSCc1ccc(CN(C)C)o1)=C(CC(=C(NC)N(CCSCc1ccc(CN(C)C)o1)N=O)[N+](=O)[O-])[N+](=O)[O-]
Candidate 3N-demethylation, then nitrosation
Matched site
N atom 21, methyl carbon 22
Calculated formula
C26H41N9O7S2
Candidate SMILES
CNC(NCCSCc1ccc(CN(C)C)o1)=C(CC(=C(NC)NCCSCc1ccc(CN(C)N=O)o1)[N+](=O)[O-])[N+](=O)[O-]

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