N,N-diethyl-2-{4,8,11-tris[(diethylcarbamoyl)methyl]-1,4,8,11-tetraazacyclotetradecan-1-yl}acetamide

• ChemBase ID: 296188
• Molecular Formular: C34H68N8O4
• Molecular Mass: 652.95492
• Monoisotopic Mass: 652.5363527
• SMILES: CCN(CC)C(=O)CN1CCCN(CCN(CCCN(CC1)CC(=O)N(CC)CC)CC(=O)N(CC)CC)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CN1CCCN(CCN(CCCN(CC1)CC(=O)N(CC)CC)CC(=O)N(CC)CC)CC(=O)N(CC)CC)CC
• InChI: InChI=1S/C34H68N8O4/c1-9-39(10-2)31(43)27-35-19-17-20-37(29-33(45)41(13-5)14-6)25-26-38(30-34(46)42(15-7)16-8)22-18-21-36(24-23-35)28-32(44)40(11-3)12-4/h9-30H2,1-8H3
• InChIKey: JKQNZLKTODZGSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-{4,8,11-tris[(diethylcarbamoyl)methyl]-1,4,8,11-tetraazacyclotetradecan-1-yl}acetamide
• IUPAC Traditional name: N,N-diethyl-2-{4,8,11-tris[(diethylcarbamoyl)methyl]-1,4,8,11-tetraazacyclotetradecan-1-yl}acetamide
• Synonyms: TETAMEt2; Cyclam-N,N',N",N'"-tetrakis(N,N-diethylacetamide); 1,4,8,11-Tetrakis(diethylaminocarbonylmethyl)-1,4,8,11-tetraazacyclotetradecane; 1,4,8,11-四(二乙氨甲酰基甲基)-1,4,8,11-四氮杂环十四烷

Database IDs

• CAS Number: 126320-56-7
• MDL Number: MFCD09263304
• PubChem SID: 180681719
• PubChem CID: 14434737

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -5.0969133
• LogD (pH = 7.4): -1.6962359
• Log P: -0.47746748
• Molar Refractivity: 190.5968 cm^3
• Polarizability: 73.5639 Å^3
• Polar Surface Area: 94.2 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 144-145°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