N-[2-(Diacetylamino)-3-(4-Isothiocyanatophenyl)Propyl]-N-[2-(Diacetylamino)Propyl]Acetamide
[CAS# 141849-44-7]

Identification

• Name: N-[2-(Diacetylamino)-3-(4-Isothiocyanatophenyl)Propyl]-N-[2-(Diacetylamino)Propyl]Acetamide
• Synonyms: N-[2-(Diethanoylamino)-3-(4-Isothiocyanatophenyl)Propyl]-N-[2-(Diethanoylamino)Propyl]Ethanamide; 2-(P-Scn-Bz)-6-Methyl-Dtpa; Acetamide, N-(2-(Diacetylamino)-3-(4-Isocyanatophenyl)Propyl)-N-(2-(Diacetylamino)Propyl)-
• Molecular Formula: C₂₃H₃₀N₄O₅S
• Molecular Weight: 474.57
• CAS Registry Number: 141849-44-7
• SMILES: S=C=NC1=CC=C(CC(CN(C(C)=O)CC(C)N(C(=O)C)C(=O)C)N(C(=O)C)C(=O)C)C=C1
• InChI: 1S/C23H30N4O5S/c1-15(26(17(3)29)18(4)30)12-25(16(2)28)13-23(27(19(5)31)20(6)32)11-21-7-9-22(10-8-21)24-14-33/h7-10,15,23H,11-13H2,1-6H3
• InChIKey: XKWMWKSTOBNCPW-UHFFFAOYSA-N

Properties

• Density: 1.184g/cm³ (Cal.)
• Boiling point: 679.297°C at 760 mmHg (Cal.)
• Flash point: 364.626°C (Cal.)