Chemical identity

1,11-Bis(4-((1,4,8,11-Tetraazacyclotetradecan-1-yl)methyl)benzyl)-1,4,8,11-tetraazacyclo tetradecane

CAS 771464-86-9 · C46H84N12

01Identity

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

Lazychem IDLC-01469
PubChem CID57272683
Name1,11-Bis(4-((1,4,8,11-Tetraazacyclotetradecan-1-yl)methyl)benzyl)-1,4,8,11-tetraazacyclo tetradecane
CAS RN771464-86-9
Molecular formulaC46H84N12
Molecular weight805.24 g/mol
IUPAC name1,11-Bis(4-((1,4,8,11-Tetraazacyclotetradecan-1-yl)methyl)benzyl)-1,4,8,11-tetraazacyclo tetradecane
InChIKeyUCURPXSPDBIBCI-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 57272683
Two-dimensional chemical structure of 1,11-Bis(4-((1,4,8,11-Tetraazacyclotetradecan-1-yl)methyl)benzyl)-1,4,8,11-tetraazacyclo tetradecane, CAS 771464-86-9
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 5 rings, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count5
Secondary amines8
Tertiary amines4
N-methyl amine sites0
SMILESC1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCN(CCNCCCNCC3)CC4=CC=C(C=C4)CN5CCCNCCNCCCNCC5
InChINot listed
Formula from structureC46H84N12
Molecular weight from structure805.24 g/mol

03Possible N-nitroso structures

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

Matched amine site4 candidates
Chemical structure of 1,11-Bis(4-((1,4,8,11-Tetraazacyclotetradecan-1-yl)methyl)benzyl)-1,4,8,11-tetraazacyclo tetradecane 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 1,11-Bis(4-((1,4,8,11-Tetraazacyclotetradecan-1-yl)methyl)benzyl)-1,4,8,11-tetraazacyclo tetradecane, 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
C46H83N13O
Candidate SMILES
O=NN1CCCNCCN(Cc2ccc(CN3CCCN(Cc4ccc(CN5CCCNCCNCCCNCC5)cc4)CCNCCCNCC3)cc2)CCCNCC1
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C46H83N13O
Candidate SMILES
O=NN1CCCN(Cc2ccc(CN3CCCN(Cc4ccc(CN5CCCNCCNCCCNCC5)cc4)CCNCCCNCC3)cc2)CCNCCCNCC1
Candidate 3Possible N-nitroso structural candidate
Calculated formula
C46H83N13O
Candidate SMILES
O=NN1CCCNCCNCCCN(Cc2ccc(CN3CCCN(Cc4ccc(CN5CCCNCCNCCCNCC5)cc4)CCNCCCNCC3)cc2)CC1
Candidate 4Possible N-nitroso structural candidate
Calculated formula
C46H83N13O
Candidate SMILES
O=NN1CCCNCCN(Cc2ccc(CN3CCCNCCNCCCNCC3)cc2)CCCN(Cc2ccc(CN3CCCNCCNCCCNCC3)cc2)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 771464-86-9 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 771464-86-9 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

Plerixafor

View API and impurity family

Other names

  • 1,11-Bis(4-((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzyl)-1,4,8,11-tetraazacyclotetradecane
  • 771464-86-9
  • Plerixafor Impurity G
  • 8VW5SPH7KT
  • WFB46486
  • 1,11-Bis[[4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetraazacyclotetradecane
  • 1,4,8,11-Tetraazacyclotetradecane, 1,11-bis[[4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl]methyl]-

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