2-pyridin-1-ium-1-ylethyl 4-isocyano-4-pyrrol-1-ylcarbothioylsulfanyl-pentanoate

Systemtic Name: 2-pyridin-1-ium-1-ylethyl 4-isocyano-4-pyrrol-1-ylcarbothioylsulfanyl-pentanoate Openeye Name: 2-pyridin-1-ium-1-ylethyl 4-isocyano-4-(pyrrole-1-carbothioylsulfanyl)pentanoate CAS Name: 4-isocyano-4-[[1-pyrrolyl(sulfanylidene)methyl]thio]pentanoic acid 2-(1-pyridin-1-iumyl)ethyl ester IUPAC Name: 2-pyridin-1-ium-1-ylethyl 4-isocyano-4-(pyrrole-1-carbothioylsulfanyl)pentanoate Traditional Name: 4-isocyano-4-(pyrrole-1-carbothioylthio)valeric acid 2-pyridin-1-ium-1-ylethyl ester Formula: C18H20N3O2S2+ MolecularWeight: 374.5003

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)OCC[N+]1=CC=CC=C1)([N+]#[C-])SC(=S)N2C=CC=C2

Isomeric SMILES

CC(CCC(=O)OCC[N+]1=CC=CC=C1)([N+]#[C-])SC(=S)N2C=CC=C2

InChI

InChI=1S/C18H20N3O2S2/c1-18(19-2,25-17(24)21-12-6-7-13-21)9-8-16(22)23-15-14-20-10-4-3-5-11-20/h3-7,10-13H,8-9,14-15H2,1H3/q+1