1,26-bis(2-methoxyphenyl)-2,9,18,25-tetraazahexacosane hydrochloride

• ChemBase ID: 103946
• Molecular Formular: C36H63ClN4O2
• Molecular Mass: 619.36402
• Monoisotopic Mass: 618.46395496
• SMILES: Cl.COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
• Canonical SMILES: COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC.Cl
• InChI: InChI=1S/C36H62N4O2.ClH/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2;/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3;1H
• InChIKey: BGMUIZGMOHGDPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,26-bis(2-methoxyphenyl)-2,9,18,25-tetraazahexacosane hydrochloride
• IUPAC Traditional name: 1,26-bis(2-methoxyphenyl)-2,9,18,25-tetraazahexacosane hydrochloride
• Synonyms: N,N'-bis[6-[[(2-Methoxyphenyl)methyl]amino]hexyl]-1,8-octanediamine hydrochloride; METHOCTRAMINE

Database IDs

• CAS Number: 104807-40-1
• PubChem SID: 162091571
• PubChem CID: 44134815

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.622965
• LogD (pH = 7.4): -2.67058
• Log P: 7.1360316
• Molar Refractivity: 180.3562 cm^3
• Polarizability: 71.66876 Å^3
• Polar Surface Area: 66.58 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 220-223°C

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02153664

Hydrochloride