2-[4-(benzenecarbonothioylsulfanyl)-4-isocyano-pentanoyl]oxyethyl-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-diethyl-azanium

Systemtic Name: 2-[4-(benzenecarbonothioylsulfanyl)-4-isocyano-pentanoyl]oxyethyl-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-diethyl-azanium Openeye Name: 2-[4-(benzenecarbonothioylsulfanyl)-4-isocyano-pentanoyl]oxyethyl-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-diethyl-ammonium CAS Name: 2-[4-(benzenecarbonothioylthio)-4-isocyano-1-oxopentoxy]ethyl-(1-cyclohexa-1,5-dien-3-ynylmethyl)-diethylammonium IUPAC Name: 2-[4-(benzenecarbonothioylsulfanyl)-4-isocyanopentanoyl]oxyethyl-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-diethylazanium Traditional Name: 2-[4-(benzenecarbonothioylthio)-4-isocyano-pentanoyl]oxyethyl-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-diethyl-ammonium Formula: C26H31N2O2S2+ MolecularWeight: 467.66654

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[N+](CC)(CCOC(=O)CCC(C)([N+]#[C-])SC(=S)C1=CC=CC=C1)CC2=CC#CC=C2

Isomeric SMILES

CC[N+](CC)(CCOC(=O)CCC(C)([N+]#[C-])SC(=S)C1=CC=CC=C1)CC2=CC#CC=C2

InChI

InChI=1S/C26H31N2O2S2/c1-5-28(6-2,21-22-13-9-7-10-14-22)19-20-30-24(29)17-18-26(3,27-4)32-25(31)23-15-11-8-12-16-23/h8-9,11-16H,5-6,17-21H2,1-3H3/q+1