Synonyms
Plerixafor octahydrobromide
IUPAC Name
1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;octahydrobromide
Molecular Weight
1150.08
Molecular Formula
C28H62Br8N8
Canonical SMILES
C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3.Br.Br.Br.Br.Br.Br.Br.Br
InChI
FEYQTTMXGSTWFL-UHFFFAOYSA-N
InChI Key
InChI=1S/C28H54N8.8BrH/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;;;;;;;;/h5-8,29-34H,1-4,9-26H2;8*1H
Purity
95%
Complexity
456
Covalently-Bonded Unit Count
9
Exact Mass
1149.84825
H-Bond Acceptor
8
H-Bond Donor
14
Heavy Atom Count
44
Monoisotopic Mass
1141.85644
Rotatable Bond Count
4
Topological Polar Surface Area
78.7 Ų
UNII
S79I522MQB
