6,9,12-Tris(Carboxymethyl)-4,14-Dioxo-2,16-Bis(4-{[5-(2-Oxohexahydro-1H-Thieno[3,4-d]Imidazol-4-Yl)Pentanoyl]Amino}Butyl)-3,6,9,12,15-Pentaazaheptadecane-1,17-Dioic Acid
[CAS# 118896-98-3]

Identification

• Name: 6,9,12-Tris(Carboxymethyl)-4,14-Dioxo-2,16-Bis(4-{[5-(2-Oxohexahydro-1H-Thieno[3,4-d]Imidazol-4-Yl)Pentanoyl]Amino}Butyl)-3,6,9,12,15-Pentaazaheptadecane-1,17-Dioic Acid
• Synonyms: Diethylenetriaminepentaacetic acid α, -bis(biocytinamide); Diethylenetriaminepentaacetic acid α,ω-bis(biocytinamide); D1534_SIGMA
• Molecular Formula: C₄₆H₇₅N₁₁O₁₆S₂
• Molecular Weight: 1102.28
• CAS Registry Number: 118896-98-3
• SMILES: O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCC(C(=O)O)NC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC(C(=O)O)CCCCNC(=O)CCCCC4SCC3NC(=O)NC34)CC(=O)O
• InChI: 1S/C46H75N11O16S2/c58-34(13-3-1-11-32-41-30(26-74-32)51-45(72)53-41)47-15-7-5-9-28(43(68)69)49-36(60)21-56(24-39(64)65)19-17-55(23-38(62)63)18-20-57(25-40(66)67)22-37(61)50-29(44(70)71)10-6-8-16-48-35(59)14-4-2-12-33-42-31(27-75-33)52-46(73)54-42/h28-33,41-42H,1-27H2,(H,47,58)(H,48,59)(H,49,60)(H,50,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H2,51,53,72)(H2,52,54,73)
• InChIKey: LKGHKLSIBPOASY-UHFFFAOYSA-N

Properties

• Density: 1.351g/cm³ (Cal.)
• Boiling point: 1485.675°C at 760 mmHg (Cal.)
• Flash point: 852.305°C (Cal.)
• Refractive index: 1.577 (Cal.)