3,6,9,19,22,25-Hexakis(carboxymethyl)-14-((4-isothiocyanatophenyl)methyl)-11,17-dioxo-3,6,9,12,16,19,22,25-octaazaheptacosanedioic acid
[CAS# 134439-56-8]

Identification

• Name: 3,6,9,19,22,25-Hexakis(carboxymethyl)-14-((4-isothiocyanatophenyl)methyl)-11,17-dioxo-3,6,9,12,16,19,22,25-octaazaheptacosanedioic acid
• Synonyms: 2-[2-(Bis(Carboxymethyl)Amino)Ethyl-[2-[[2-[[2-[[[2-[2-[2-(Bis(Carboxymethyl)Amino)Ethyl-(Carboxymethyl)Amino]Ethyl-(Carboxymethyl)Amino]Acetyl]Amino]Methyl]-3-(4-Isothiocyanatophenyl)Propyl]Amino]-2-Oxo-Ethyl]-(Carboxymethyl)Amino]Ethyl]Amino]Acetic Acid; 2-[2-(Bis(Carboxymethyl)Amino)Ethyl-[2-[[2-[[2-[[[2-[2-[2-(Bis(Carboxymethyl)Amino)Ethyl-(Carboxymethyl)Amino]Ethyl-(Carboxymethyl)Amino]-1-Oxoethyl]Amino]Methyl]-3-(4-Isothiocyanatophenyl)Propyl]Amino]-2-Oxoethyl]-(Carboxymethyl)Amino]Ethyl]Amino]Acetic Acid; 2-[2-(Bis(Carboxymethyl)Amino)Ethyl-[2-[[2-[[2-[[[2-[2-[2-(Bis(Carboxymethyl)Amino)Ethyl-(Carboxymethyl)Amino]Ethyl-(Carboxymethyl)Amino]Acetyl]Amino]Methyl]-3-(4-Isothiocyanatophenyl)Propyl]Amino]-2-Keto-Ethyl]-(Carboxymethyl)Amino]Ethyl]Amino]Acetic Acid
• Molecular Formula: C₃₉H₅₇N₉O₁₈S
• Molecular Weight: 971.99
• CAS Registry Number: 134439-56-8
• SMILES: S=C=NC1=CC=C(CC(CNC(CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)=O)CNC(CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)=O)C=C1
• InChI: 1S/C39H57N9O18S/c49-30(16-45(20-34(55)56)9-5-43(18-32(51)52)7-11-47(22-36(59)60)23-37(61)62)40-14-28(13-27-1-3-29(4-2-27)42-26-67)15-41-31(50)17-46(21-35(57)58)10-6-44(19-33(53)54)8-12-48(24-38(63)64)25-39(65)66/h1-4,28H,5-25H2,(H,40,49)(H,41,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
• InChIKey: OWFPZFPOOSUIIA-UHFFFAOYSA-N

Properties

• Density: 1.456g/cm³ (Cal.)
• Boiling point: 1275.405°C at 760 mmHg (Cal.)
• Flash point: 725.139°C (Cal.)