1,4-Bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzene octahydrobromide

• CAS: 155148-32-6
• Catalog Number: ACM155148326-1
• Category: Other Products
• Molecular Weight: 1150.08
• Molecular Formula: C28H62Br8N8
• Synonyms: Plerixafor octahydrobromide
• IUPAC Name: 1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;octahydrobromide
• 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
• Complexity: 456
• Covalently-Bonded Unit Count: 9
• Exact Mass: 1149.84825
• H-Bond Acceptor: 8
• H-Bond Donor: 14
• Heavy Atom Count: 44
• Hydrogen Bond Acceptor Count: 8
• Hydrogen Bond Donor Count: 14
• Monoisotopic Mass: 1141.85644
• Rotatable Bond Count: 4
• Topological Polar Surface Area: 78.7 Ų
• UNII: S79I522MQB