S-[6-azanyl-3-cyano-1-octyl-4-(octylamino)pyridin-1-ium-2-yl] N,N-bis(ethylsulfanyl)carbamothioate

Systemtic Name: S-[6-azanyl-3-cyano-1-octyl-4-(octylamino)pyridin-1-ium-2-yl] N,N-bis(ethylsulfanyl)carbamothioate Openeye Name: S-[6-amino-3-cyano-1-octyl-4-(octylamino)pyridin-1-ium-2-yl] N,N-bis(ethylsulfanyl)carbamothioate CAS Name: N,N-bis(ethylthio)carbamothioic acid S-[[6-amino-3-cyano-1-octyl-4-(octylamino)-2-pyridin-1-iumyl]] ester IUPAC Name: S-[6-amino-3-cyano-1-octyl-4-(octylamino)pyridin-1-ium-2-yl] N,N-bis(ethylsulfanyl)carbamothioate Traditional Name: N,N-bis(ethylthio)thiocarbamic acid S-[6-amino-3-cyano-1-octyl-4-(octylamino)pyridin-1-ium-2-yl] ester Formula: C27H48N5OS3+ MolecularWeight: 554.89792

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCNC1=CC(=[N+](C(=C1C#N)SC(=O)N(SCC)SCC)CCCCCCCC)N

Isomeric SMILES

CCCCCCCCNC1=CC(=[N+](C(=C1C#N)SC(=O)N(SCC)SCC)CCCCCCCC)N

InChI

InChI=1S/C27H47N5OS3/c1-5-9-11-13-15-17-19-30-24-21-25(29)31(20-18-16-14-12-10-6-2)26(23(24)22-28)36-27(33)32(34-7-3)35-8-4/h21H,5-20H2,1-4H3,(H2,29,30)/p+1