7-(carboxymethyl)-6-methyl-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid
[CAS# 865470-67-3]

Identification

• Name: 7-(carboxymethyl)-6-methyl-10-[2-oxo-2-(2-sulfanylethylamino)ethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid
• Synonyms: (4,7-BIS-CARBOXYMETHYL-10-[(2-MERCAPTO-ETHYLCARBAMOYL)-METHYL]-1,4,7,10TETRAAZA-CYCLODODEC-1-YL)-ACETIC ACID
• Molecular Formula: C₁₇H₃₁N₅O₇S
• Molecular Weight: 449.52
• CAS Registry Number: 865470-67-3
• SMILES: CC1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)NCCS)C(=O)O)C(=O)O
• InChI: 1S/C17H31N5O7S/c1-13-10-22(17(28)29)8-7-20(16(26)27)5-3-19(11-14(23)18-2-9-30)4-6-21(13)12-15(24)25/h13,30H,2-12H2,1H3,(H,18,23)(H,24,25)(H,26,27)(H,28,29)
• InChIKey: BXILSGPHFWMNFZ-UHFFFAOYSA-N

Properties

• Density: 1.305g/cm³ (Cal.)
• Refractive index: 1.546 (Cal.)