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

• ChemBase ID: 296204
• Molecular Formular: C26H52N8O4
• Molecular Mass: 540.74228
• Monoisotopic Mass: 540.41115218
• SMILES: CN(C)C(=O)CN1CCCN(CCN(CCCN(CC1)CC(=O)N(C)C)CC(=O)N(C)C)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCCN(CCN(CCCN(CC1)CC(=O)N(C)C)CC(=O)N(C)C)CC(=O)N(C)C
• InChI: InChI=1S/C26H52N8O4/c1-27(2)23(35)19-31-11-9-12-33(21-25(37)29(5)6)17-18-34(22-26(38)30(7)8)14-10-13-32(16-15-31)20-24(36)28(3)4/h9-22H2,1-8H3
• InChIKey: NHIYUNTZPHPSAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{4,8,11-tris[(dimethylcarbamoyl)methyl]-1,4,8,11-tetraazacyclotetradecan-1-yl}acetamide
• IUPAC Traditional name: N,N-dimethyl-2-{4,8,11-tris[(dimethylcarbamoyl)methyl]-1,4,8,11-tetraazacyclotetradecan-1-yl}acetamide
• Synonyms: TETAMMe2; Cyclam-N,N',N",N'"-tetrakis(N,N-dimethyl-2-acetamide); 1,4,8,11-Tetrakis(dimethylaminocarbonylmethyl)-1,4,8,11-tetraazacyclotetradecane; 1,4,8,11-四(二甲基氨基乙酸甲基)-1,4,8,11-四氮杂环十四烷

Database IDs

• CAS Number: 345612-68-2
• MDL Number: MFCD09263306
• PubChem SID: 180681735
• PubChem CID: 30443056

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -7.6435313
• LogD (pH = 7.4): -4.327771
• Log P: -3.331931
• Molar Refractivity: 152.608 cm^3
• Polarizability: 58.850594 Å^3
• Polar Surface Area: 94.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

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