2-[(5Z)-4,7-Bis(Carboxymethyl)-3-[(4-Isothiocyanatophenyl)Methyl]-2,3,8,9-Tetrahydro-1,4,7-Triazonin-1-Yl]Acetic Acid
[CAS# 147597-66-8]

Identification

• Name: 2-[(5Z)-4,7-Bis(Carboxymethyl)-3-[(4-Isothiocyanatophenyl)Methyl]-2,3,8,9-Tetrahydro-1,4,7-Triazonin-1-Yl]Acetic Acid
• Synonyms: 2-[(5Z)-4,7-Bis(Carboxymethyl)-3-(4-Isothiocyanatobenzyl)-2,3,8,9-Tetrahydro-1,4,7-Triazonin-1-Yl]Acetic Acid; 2-[(5Z)-4,7-Bis(Carboxymethyl)-3-[(4-Isothiocyanatophenyl)Methyl]-2,3,8,9-Tetrahydro-1,4,7-Triazonin-1-Yl]Ethanoic Acid; 1H-1,4,7-Triazonine-1,4,7-Triacetic Acid, Hexahydro-2-((4-Isothiocyanatophenyl)Methyl)-
• Molecular Formula: C₂₀H₂₄N₄O₆S
• Molecular Weight: 448.49
• CAS Registry Number: 147597-66-8
• SMILES: S=C=NC2=CC=C(CC1N(\C=C/N(CCN(C1)CC(=O)O)CC(=O)O)CC(=O)O)C=C2
• InChI: 1S/C20H24N4O6S/c25-18(26)11-22-5-6-23(12-19(27)28)10-17(24(8-7-22)13-20(29)30)9-15-1-3-16(4-2-15)21-14-31/h1-4,7-8,17H,5-6,9-13H2,(H,25,26)(H,27,28)(H,29,30)/b8-7-
• InChIKey: JDNCFHZWJCDPHS-FPLPWBNLSA-N