(3S,6S,12E)-12-Benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
[CAS# 65452-16-6]

Identification

• Name: (3S,6S,12E)-12-Benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
• Synonyms: (3S,6S,12E)-3-Isobutyl-1,6,7-Trimethyl-12-(Phenylmethylene)-1,4,7,10-Tetrazacyclododecane-2,5,8,11-Tetrone; (3S,6S,12E)-12-(Benzylidene)-3-Isobutyl-1,6,7-Trimethyl-1,4,7,10-Tetrazacyclododecane-2,5,8,11-Diquinone
• Molecular Formula: C₂₂H₃₀N₄O₄
• Molecular Weight: 414.50
• CAS Registry Number: 65452-16-6
• SMILES: [C@H]1(NC(=O)[C@@H](N(C(=O)CNC(=O)\C(N(C1=O)C)=C/C2=CC=CC=C2)C)C)CC(C)C
• InChI: 1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12+/t15-,17-/m0/s1
• InChIKey: SIIRBDOFKDACOK-YQMBXKBSSA-N

Properties

• Density: 1.115g/cm³ (Cal.)
• Boiling point: 750.839°C at 760 mmHg (Cal.)
• Flash point: 407.893°C (Cal.)