2-[4,7,10-tris(carbamoylmethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetamide

• ChemBase ID: 296326
• Molecular Formular: C16H32N8O4
• Molecular Mass: 400.47648
• Monoisotopic Mass: 400.25465154
• SMILES: C1CN(CCN(CCN(CCN1CC(=O)N)CC(=O)N)CC(=O)N)CC(=O)N
• Canonical SMILES: NC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)N)CC(=O)N)CC(=O)N
• InChI: InChI=1S/C16H32N8O4/c17-13(25)9-21-1-2-22(10-14(18)26)5-6-24(12-16(20)28)8-7-23(4-3-21)11-15(19)27/h1-12H2,(H2,17,25)(H2,18,26)(H2,19,27)(H2,20,28)
• InChIKey: FQIHLPGWBOBPSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4,7,10-tris(carbamoylmethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetamide
• IUPAC Traditional name: 2-[4,7,10-tris(carbamoylmethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetamide
• Synonyms: DOTAM; Cyclen-N,N',N",N'"-tetraacetamide; 1,4,7,10-Tetrakis(aminocarbonylmethyl)-1,4,7,10-tetraazacyclododecane; 1,4,7,10-四(氨基羰甲基)-1,4,7,10-四氮杂环十二烷

Database IDs

• CAS Number: 157599-02-5
• MDL Number: MFCD09263318
• PubChem SID: 180681857
• PubChem CID: 11560395

CALCULATED PROPERTIES

• Acid pKa: 15.510492
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -7.790571
• LogD (pH = 7.4): -5.510048
• Log P: -5.241259
• Molar Refractivity: 103.7036 cm^3
• Polarizability: 40.511482 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