ethyl 3-[4,7,10-tris(3-ethoxy-3-oxopropyl)-1,4,7,10-tetraazacyclododecan-1-yl]propanoate

• ChemBase ID: 296329
• Molecular Formular: C28H52N4O8
• Molecular Mass: 572.73448
• Monoisotopic Mass: 572.37851464
• SMILES: CCOC(=O)CCN1CCN(CCN(CCN(CC1)CCC(=O)OCC)CCC(=O)OCC)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCN1CCN(CCC(=O)OCC)CCN(CCN(CC1)CCC(=O)OCC)CCC(=O)OCC
• InChI: InChI=1S/C28H52N4O8/c1-5-37-25(33)9-13-29-17-19-30(14-10-26(34)38-6-2)21-23-32(16-12-28(36)40-8-4)24-22-31(20-18-29)15-11-27(35)39-7-3/h5-24H2,1-4H3
• InChIKey: YBLYQSYLMCAUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[4,7,10-tris(3-ethoxy-3-oxopropyl)-1,4,7,10-tetraazacyclododecan-1-yl]propanoate
• IUPAC Traditional name: ethyl 3-[4,7,10-tris(3-ethoxy-3-oxopropyl)-1,4,7,10-tetraazacyclododecan-1-yl]propanoate
• Synonyms: DOTPrEt; Cyclen-N,N',N",N'"-tetrapropionic acid tetraethyl ester; 1,4,7,10-Tetrakis[2-(ethoxycarbonyl)ethyl]-1,4,7,10-tetraazacyclododecane; 1,4,7,10-四[2-(乙氧基羰基)乙基]-1,4,7,10-四氮环十四烷

Database IDs

• MDL Number: MFCD09909568
• PubChem SID: 180681860
• PubChem CID: 45925688

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -5.4144907
• LogD (pH = 7.4): -2.501847
• Log P: 0.9453703
• Molar Refractivity: 153.2832 cm^3
• Polarizability: 60.79102 Å^3
• Polar Surface Area: 118.16 Å^2
• Rotatable Bonds: 20
• 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