(3-methoxy-4-oxidanyl-phenyl)methyl-methyl-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]azanium

Systemtic Name: (3-methoxy-4-oxidanyl-phenyl)methyl-methyl-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]azanium Openeye Name: (4-hydroxy-3-methoxy-phenyl)methyl-methyl-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]ammonium CAS Name: (4-hydroxy-3-methoxyphenyl)methyl-methyl-[[4-methyl-5-(2-phenoxyethylthio)-1,2,4-triazol-3-yl]methyl]ammonium IUPAC Name: (4-hydroxy-3-methoxyphenyl)methyl-methyl-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]azanium Traditional Name: methyl-[[4-methyl-5-(2-phenoxyethylthio)-1,2,4-triazol-3-yl]methyl]-vanillyl-ammonium Formula: C21H27N4O3S+ MolecularWeight: 415.52908

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SCCOC2=CC=CC=C2)C[NH+](C)CC3=CC(=C(C=C3)O)OC

Isomeric SMILES

CN1C(=NN=C1SCCOC2=CC=CC=C2)C[NH+](C)CC3=CC(=C(C=C3)O)OC

InChI

InChI=1S/C21H26N4O3S/c1-24(14-16-9-10-18(26)19(13-16)27-3)15-20-22-23-21(25(20)2)29-12-11-28-17-7-5-4-6-8-17/h4-10,13,26H,11-12,14-15H2,1-3H3/p+1