1,8-dibenzyl-1,4,8,11-tetraazacyclotetradecane

• ChemBase ID: 296271
• Molecular Formular: C24H36N4
• Molecular Mass: 380.56944
• Monoisotopic Mass: 380.29399717
• SMILES: c1ccc(cc1)CN1CCCNCCN(CCCNCC1)Cc1ccccc1
• Canonical SMILES: N1CCCN(CCNCCCN(CC1)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C24H36N4/c1-3-9-23(10-4-1)21-27-17-7-13-26-16-20-28(18-8-14-25-15-19-27)22-24-11-5-2-6-12-24/h1-6,9-12,25-26H,7-8,13-22H2
• InChIKey: QWGFFCRTIFBAFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dibenzyl-1,4,8,11-tetraazacyclotetradecane
• IUPAC Traditional name: 1,8-dibenzyl-1,4,8,11-tetraazacyclotetradecane
• Synonyms: N(1),N(8)-Dibenzylcyclam; 1,8-Dibenzyl-1,4,8,11-tetraazacyclotetradecane; 1,8-联苄基-1,4,8,11-四氮环十四烷

Database IDs

• CAS Number: 214078-93-0
• MDL Number: MFCD09263312
• PubChem SID: 180681802
• PubChem CID: 11176466

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.382803
• LogD (pH = 7.4): -1.799683
• Log P: 2.877348
• Molar Refractivity: 120.443 cm^3
• Polarizability: 47.50666 Å^3
• Polar Surface Area: 30.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-68°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A