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

• ChemBase ID: 296208
• Molecular Formular: C17H34N8O4
• Molecular Mass: 414.50306
• Monoisotopic Mass: 414.27030161
• SMILES: C1CN(CCN(CCN(CCN(C1)CC(=O)N)CC(=O)N)CC(=O)N)CC(=O)N
• Canonical SMILES: NC(=O)CN1CCCN(CCN(CCN(CC1)CC(=O)N)CC(=O)N)CC(=O)N
• InChI: InChI=1S/C17H34N8O4/c18-14(26)10-22-2-1-3-23(11-15(19)27)5-7-25(13-17(21)29)9-8-24(6-4-22)12-16(20)28/h1-13H2,(H2,18,26)(H2,19,27)(H2,20,28)(H2,21,29)
• InChIKey: MLMFTXKJFAATEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4,7,10-tris(carbamoylmethyl)-1,4,7,10-tetraazacyclotridecan-1-yl]acetamide
• IUPAC Traditional name: 2-[4,7,10-tris(carbamoylmethyl)-1,4,7,10-tetraazacyclotridecan-1-yl]acetamide
• Synonyms: 1,4,7,10-Tetraazacyclotridecane-1,4,7,10-tetrakis(2-acetamide); TRITAM; 1,4,7,10-Tetrakis(aminocarbonylmethyl)-1,4,7,10-tetraazacyclotridecane; 1,4,7,10-四(氨甲酰基甲基)-1,4,7,10-四氮杂环十三烷

Database IDs

• MDL Number: MFCD09263307
• PubChem SID: 180681739
• PubChem CID: 29963030

CALCULATED PROPERTIES

• Acid pKa: 15.503816
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -8.062652
• LogD (pH = 7.4): -5.566223
• Log P: -5.181299
• Molar Refractivity: 108.569 cm^3
• Polarizability: 42.34117 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