1-{[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)phenyl]methyl}-1,4,8,11-tetraazacyclotetradecane octahydrochloride

• ChemBase ID: 312738
• Molecular Formular: C28H62Cl8N8
• Molecular Mass: 794.46948
• Monoisotopic Mass: 790.26056546
• SMILES: c1(ccc(cc1)CN1CCNCCCNCCNCCC1)CN1CCNCCCNCCNCCC1.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl
• Canonical SMILES: C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C28H54N8.8ClH/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
• InChIKey: UEUPDYPUTTUXLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)phenyl]methyl}-1,4,8,11-tetraazacyclotetradecane octahydrochloride
• IUPAC Traditional name: plerixafor octahydrochloride
• Synonyms: AMD3100; Plerixafor 8HCl (DB06809)

Database IDs

• CAS Number: 155148-31-5

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -14.815253
• LogD (pH = 7.4): -9.746932
• Log P: -0.43359208
• Molar Refractivity: 155.0134 cm^3
• Polarizability: 61.66723 Å^3
• Polar Surface Area: 78.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: CXCR

Product Information

• Salt Data: Hydrochloride