dodecyl 2-[1-[(4-nitrophenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: dodecyl 2-[1-[(4-nitrophenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: dodecyl 2-[1-[(4-nitrobenzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(4-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid dodecyl ester IUPAC Name: dodecyl 2-[1-[(4-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[3-keto-1-[(4-nitrobenzoyl)thiocarbamoyl]piperazin-2-yl]acetic acid lauryl ester Formula: C26H38N4O6S MolecularWeight: 534.66812

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C26H38N4O6S/c1-2-3-4-5-6-7-8-9-10-11-18-36-23(31)19-22-25(33)27-16-17-29(22)26(37)28-24(32)20-12-14-21(15-13-20)30(34)35/h12-15,22H,2-11,16-19H2,1H3,(H,27,33)(H,28,32,37)