2-[6-(Bis(Carboxymethyl)Amino)-5-[2-[2-(Bis(Carboxymethyl)Amino)-5-(Octadecylcarbamothioylamino)Phenoxy]Ethoxy]-1-Benzofuran-2-Yl]-4-Methyl-1,3-Oxazole-5-Carboxylic Acid
[CAS# 154933-56-9]

Identification

• Name: 2-[6-(Bis(Carboxymethyl)Amino)-5-[2-[2-(Bis(Carboxymethyl)Amino)-5-(Octadecylcarbamothioylamino)Phenoxy]Ethoxy]-1-Benzofuran-2-Yl]-4-Methyl-1,3-Oxazole-5-Carboxylic Acid
• Synonyms: 2-[6-(Bis(Carboxymethyl)Amino)-5-[2-[2-(Bis(Carboxymethyl)Amino)-5-(Octadecylcarbamothioylamino)Phenoxy]Ethoxy]Benzofuran-2-Yl]-4-Methyl-Oxazole-5-Carboxylic Acid; 2-[6-(Bis(Carboxymethyl)Amino)-5-[2-[2-(Bis(Carboxymethyl)Amino)-5-[[(Octadecylamino)-Thioxomethyl]Amino]Phenoxy]Ethoxy]-2-Benzofuranyl]-4-Methyl-5-Oxazolecarboxylic Acid; 2-[6-(Bis(Carboxymethyl)Amino)-5-[2-[2-(Bis(Carboxymethyl)Amino)-5-(Stearylthiocarbamoylamino)Phenoxy]Ethoxy]Benzofuran-2-Yl]-4-Methyl-Oxazole-5-Carboxylic Acid
• Molecular Formula: C₄₈H₆₅N₅O₁₄S
• Molecular Weight: 968.13
• CAS Registry Number: 154933-56-9
• SMILES: C2=C(C1=NC(=C(O1)C(=O)O)C)OC3=CC(=C(C=C23)OCCOC4=CC(=CC=C4N(CC(=O)O)CC(=O)O)NC(=S)NCCCCCCCCCCCCCCCCCC)N(CC(=O)O)CC(=O)O
• InChI: 1S/C48H65N5O14S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-49-48(68)51-34-19-20-35(52(28-41(54)55)29-42(56)57)39(26-34)65-23-22-64-38-24-33-25-40(46-50-32(2)45(67-46)47(62)63)66-37(33)27-36(38)53(30-43(58)59)31-44(60)61/h19-20,24-27H,3-18,21-23,28-31H2,1-2H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H2,49,51,68)
• InChIKey: IVXBWJFCYOSDTG-UHFFFAOYSA-N

Properties

• Density: 1.315g/cm³ (Cal.)
• Boiling point: 1072.959°C at 760 mmHg (Cal.)
• Flash point: 602.704°C (Cal.)