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

• ChemBase ID: 296212
• Molecular Formular: C16H34IN7O3
• Molecular Mass: 499.39073
• Monoisotopic Mass: 499.17678598
• SMILES: C1CNCCN(CCCN(CCN(C1)CC(=O)N)CC(=O)N)CC(=O)N.I
• Canonical SMILES: NC(=O)CN1CCCN(CCNCCCN(CC1)CC(=O)N)CC(=O)N.I
• InChI: InChI=1S/C16H33N7O3.HI/c17-14(24)11-21-6-2-7-23(13-16(19)26)10-9-22(12-15(18)25)5-1-3-20-4-8-21;/h20H,1-13H2,(H2,17,24)(H2,18,25)(H2,19,26);1H
• InChIKey: JSJFTBJBERXHTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[8,11-bis(carbamoylmethyl)-1,4,8,11-tetraazacyclotetradecan-1-yl]acetamide hydroiodide
• IUPAC Traditional name: 2-[8,11-bis(carbamoylmethyl)-1,4,8,11-tetraazacyclotetradecan-1-yl]acetamide hydroiodide
• Synonyms: TETRAM; Cyclam-N,N',N"-triacetamide hydriodide; 1,4,8-Tris(aminocarbonylmethyl)-1,4,8,11-tetraazacyclotetradecane hydriodide; 1,4,8-三(氨甲酰基甲基)-1,4,8,11-四氮杂环十四烷 单氢碘酸盐

Database IDs

• CAS Number: 220554-75-6
• MDL Number: MFCD09265340
• PubChem SID: 180681743
• PubChem CID: 57375882

CALCULATED PROPERTIES

• Acid pKa: 15.779171
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -8.97333
• LogD (pH = 7.4): -6.3545284
• Log P: -4.1754284
• Molar Refractivity: 100.2329 cm^3
• Polarizability: 39.241074 Å^3
• Polar Surface Area: 151.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-223°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