1-oxidanidyl-1-phenyl-3-(4-propylsulfanylbutyl)-3-(pyridin-4-ylmethyl)-2H-indol-1-ium hydrochloride

Systemtic Name: 1-oxidanidyl-1-phenyl-3-(4-propylsulfanylbutyl)-3-(pyridin-4-ylmethyl)-2H-indol-1-ium hydrochloride Openeye Name: 1-oxido-1-phenyl-3-(4-propylsulfanylbutyl)-3-(4-pyridylmethyl)indolin-1-ium hydrochloride CAS Name: 1-oxido-1-phenyl-3-[4-(propylthio)butyl]-3-(pyridin-4-ylmethyl)-2H-indol-1-ium hydrochloride IUPAC Name: 1-oxido-1-phenyl-3-(4-propylsulfanylbutyl)-3-(pyridin-4-ylmethyl)-2H-indol-1-ium hydrochloride Traditional Name: 1-oxido-1-phenyl-3-[4-(propylthio)butyl]-3-(4-pyridylmethyl)indolin-1-ium hydrochloride Formula: C27H33ClN2OS MolecularWeight: 469.08172

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Descriptors Computed from Structure

Canonical SMILES:

CCCSCCCCC1(C[N+](C2=CC=CC=C21)(C3=CC=CC=C3)[O-])CC4=CC=NC=C4.Cl

Isomeric SMILES

CCCSCCCCC1(C[N+](C2=CC=CC=C21)(C3=CC=CC=C3)[O-])CC4=CC=NC=C4.Cl

InChI

InChI=1S/C27H32N2OS.ClH/c1-2-19-31-20-9-8-16-27(21-23-14-17-28-18-15-23)22-29(30,24-10-4-3-5-11-24)26-13-7-6-12-25(26)27;/h3-7,10-15,17-18H,2,8-9,16,19-22H2,1H3;1H