(3S)-1-[(3-ethoxy-4-methoxy-phenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium

Systemtic Name: (3S)-1-[(3-ethoxy-4-methoxy-phenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium Openeye Name: (3S)-3-(5-allylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(3-ethoxy-4-methoxy-phenyl)methyl]piperidin-1-ium CAS Name: (3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-methyl-5-(prop-2-enylthio)-1,2,4-triazol-3-yl]piperidin-1-ium IUPAC Name: (3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium Traditional Name: (3S)-3-[5-(allylthio)-4-methyl-1,2,4-triazol-3-yl]-1-(3-ethoxy-4-methoxy-benzyl)piperidin-1-ium Formula: C21H31N4O2S+ MolecularWeight: 403.56144

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C[NH+]2CCCC(C2)C3=NN=C(N3C)SCC=C)OC

Isomeric SMILES

CCOC1=C(C=CC(=C1)C[NH+]2CCC[C@@H](C2)C3=NN=C(N3C)SCC=C)OC

InChI

InChI=1S/C21H30N4O2S/c1-5-12-28-21-23-22-20(24(21)3)17-8-7-11-25(15-17)14-16-9-10-18(26-4)19(13-16)27-6-2/h5,9-10,13,17H,1,6-8,11-12,14-15H2,2-4H3/p+1/t17-/m0/s1