2-(3-hexylsulfanyl-1H-1,2,4-triazol-5-yl)-6,7-dimethoxy-1-(4-methoxyphenyl)-3-methyl-isoquinolin-2-ium

Systemtic Name: 2-(3-hexylsulfanyl-1H-1,2,4-triazol-5-yl)-6,7-dimethoxy-1-(4-methoxyphenyl)-3-methyl-isoquinolin-2-ium Openeye Name: 2-(3-hexylsulfanyl-1H-1,2,4-triazol-5-yl)-6,7-dimethoxy-1-(4-methoxyphenyl)-3-methyl-isoquinolin-2-ium CAS Name: 2-[3-(hexylthio)-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3-methylisoquinolin-2-ium IUPAC Name: 2-(3-hexylsulfanyl-1H-1,2,4-triazol-5-yl)-6,7-dimethoxy-1-(4-methoxyphenyl)-3-methylisoquinolin-2-ium Traditional Name: 2-[3-(hexylthio)-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3-methyl-isoquinolin-2-ium Formula: C27H33N4O3S+ MolecularWeight: 493.64092

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=NNC(=N1)[N+]2=C(C3=CC(=C(C=C3C=C2C)OC)OC)C4=CC=C(C=C4)OC

Isomeric SMILES

CCCCCCSC1=NNC(=N1)[N+]2=C(C3=CC(=C(C=C3C=C2C)OC)OC)C4=CC=C(C=C4)OC

InChI

InChI=1S/C27H33N4O3S/c1-6-7-8-9-14-35-27-28-26(29-30-27)31-18(2)15-20-16-23(33-4)24(34-5)17-22(20)25(31)19-10-12-21(32-3)13-11-19/h10-13,15-17H,6-9,14H2,1-5H3,(H,28,29,30)/q+1