Chemical identity

Rocuronium Allyl Derivative Impurity

CAS not listed · C35H57BrN2O4

01Identity

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

Lazychem IDLC-32424
PubChem CID169445884
NameRocuronium Allyl Derivative Impurity
CAS RNNot listed
Molecular formulaC35H57BrN2O4
Molecular weight649.74 g/mol
IUPAC name1-((2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-3-(allyloxy)-10,13-dimethyl-2-morpholinohexadecahydro-1H-cyclopenta[a]phenanthren-16-yl)-1-allylpyrrolidin-1-ium bromide
InChIKeyHVEYPOULHRVLJJ-MHLFSCIFSA-M

02Structure identifiers

2D structurePubChem CID 169445884
Two-dimensional chemical structure of Rocuronium Allyl Derivative Impurity
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 6 rings, includes aliphatic carbon, has 10 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres10
Unassigned stereocentres0
Ring count6
Secondary amines0
Tertiary amines1
N-methyl amine sites0
SMILESCC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)OCC=C)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]
InChINot listed
Formula from structureC35H57BrN2O4
Molecular weight from structure649.74 g/mol

03Stereochemistry

The published structure contains 10 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres10Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 1,024Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

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

Rocuronium Bromide

View API and impurity family

Other names

  • 3-O-Allyl Rocuronium Bromide

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