Chemical identity

N,N-Dimethyl Fingolimod

CAS 1404433-87-9 · C₂₁H₃₇NO₂

01Identity

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

Lazychem IDLC-22850
PubChem CID21849275
NameN,N-Dimethyl Fingolimod
CAS RN1404433-87-9
Molecular formulaC₂₁H₃₇NO₂
Molecular weight335.52
IUPAC name2-(Dimethylamino)-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol
InChIKeyNMDKKGSGVKAKAF-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 21849275
Two-dimensional chemical structure of N,N-Dimethyl Fingolimod, CAS 1404433-87-9
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 1 ring, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count1
Secondary amines0
Tertiary amines1
N-methyl amine sites2
SMILESCCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N(C)C
InChINot listed
Formula from structureC₂₁H₃₇NO₂
Molecular weight from structure335.52

03Possible N-nitroso structures

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

Matched amine site1 candidate
Chemical structure of N,N-Dimethyl Fingolimod 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 N,N-Dimethyl Fingolimod, 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
C20H34N2O3
Candidate SMILES
CCCCCCCCc1ccc(CCC(CO)(CO)N(C)N=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 FOUNDCAS 1404433-87-9 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1404433-87-9 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

Fingolimod

View API and impurity family

Other names

  • Dimethylamino Impurity
  • Fingolimod N, N-Dimethyl
  • 2-Dimethylamino Fingolimod
  • 1404433-87-9
  • 2-(dimethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
  • N,N-Dimethylfingolimod
  • 1,3-Propanediol, 2-(dimethylamino)-2-[2-(4-octylphenyl)ethyl]-
  • SCHEMBL8501751
  • 2-(Dimethylamino)-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol

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