2-[4,7,10-Tris(Carboxymethyl)-12-[(4-Nitrophenyl)Methyl]-1,4,7,10-Tetrazacyclotridec-1-Yl]Acetic Acid
[CAS# 128924-91-4]

Identification

• Name: 2-[4,7,10-Tris(Carboxymethyl)-12-[(4-Nitrophenyl)Methyl]-1,4,7,10-Tetrazacyclotridec-1-Yl]Acetic Acid
• Synonyms: 2-[4,7,10-Tris(Carboxymethyl)-12-(4-Nitrobenzyl)-1,4,7,10-Tetrazacyclotridec-1-Yl]Acetic Acid; 2-[4,7,10-Tris(Carboxymethyl)-12-[(4-Nitrophenyl)Methyl]-1,4,7,10-Tetrazacyclotridec-1-Yl]Ethanoic Acid; 1,4,7,10-Tetraazacyclotridecane-1,4,7,10-Tetraacetic Acid, 12-((4-Nitrophenyl)Methyl)-
• Molecular Formula: C₂₄H₃₅N₅O₁₀
• Molecular Weight: 553.57
• CAS Registry Number: 128924-91-4
• SMILES: C2=C(CC1CN(CCN(CCN(CCN(C1)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C=CC(=C2)[N+]([O-])=O
• InChI: 1S/C24H35N5O10/c30-21(31)14-25-5-6-26(15-22(32)33)8-10-28(17-24(36)37)13-19(12-27(9-7-25)16-23(34)35)11-18-1-3-20(4-2-18)29(38)39/h1-4,19H,5-17H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
• InChIKey: YKFLNSYWPDARTR-UHFFFAOYSA-N

Properties

• Density: 1.338g/cm³ (Cal.)
• Boiling point: 826.532°C at 760 mmHg (Cal.)
• Flash point: 453.67°C (Cal.)