2-[4,8,11-tris(carbamoylmethyl)-1,4,8,11-tetraazacyclotetradecan-1-yl]acetamide

• ChemBase ID: 296216
• Molecular Formular: C18H36N8O4
• Molecular Mass: 428.52964
• Monoisotopic Mass: 428.28595167
• SMILES: C1CN(CCN(CCCN(CCN(C1)CC(=O)N)CC(=O)N)CC(=O)N)CC(=O)N
• Canonical SMILES: NC(=O)CN1CCCN(CCN(CCCN(CC1)CC(=O)N)CC(=O)N)CC(=O)N
• InChI: InChI=1S/C18H36N8O4/c19-15(27)11-23-3-1-4-24(12-16(20)28)8-10-26(14-18(22)30)6-2-5-25(9-7-23)13-17(21)29/h1-14H2,(H2,19,27)(H2,20,28)(H2,21,29)(H2,22,30)
• InChIKey: IELGXFGSUVHRIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4,8,11-tris(carbamoylmethyl)-1,4,8,11-tetraazacyclotetradecan-1-yl]acetamide
• IUPAC Traditional name: 2-[4,8,11-tris(carbamoylmethyl)-1,4,8,11-tetraazacyclotetradecan-1-yl]acetamide
• Synonyms: TETAM; Cyclam-N,N',N'',N'''-tetraacetamide; 1,4,8,11-Tetrakis(aminocarbonylmethyl)-1,4,8,11-tetraazacyclotetradecane; 1,4,8,11-四(氨甲酰基甲基)-1,4,8,11-四氮杂环十四烷

Database IDs

• CAS Number: 345612-63-7
• MDL Number: MFCD09263308
• PubChem SID: 180681747
• PubChem CID: 30682562

CALCULATED PROPERTIES

• Acid pKa: 15.550222
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -8.605237
• LogD (pH = 7.4): -5.6551676
• Log P: -5.12134
• Molar Refractivity: 113.4344 cm^3
• Polarizability: 44.17206 Å^3
• Polar Surface Area: 185.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

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