2-(1,3-benzodioxol-5-yl)ethyl-[(4-ethoxyphenyl)methyl]-[(4-methylsulfanylphenyl)methyl]azanium

Systemtic Name: 2-(1,3-benzodioxol-5-yl)ethyl-[(4-ethoxyphenyl)methyl]-[(4-methylsulfanylphenyl)methyl]azanium Openeye Name: 2-(1,3-benzodioxol-5-yl)ethyl-[(4-ethoxyphenyl)methyl]-[(4-methylsulfanylphenyl)methyl]ammonium CAS Name: 2-(1,3-benzodioxol-5-yl)ethyl-[(4-ethoxyphenyl)methyl]-[[4-(methylthio)phenyl]methyl]ammonium IUPAC Name: 2-(1,3-benzodioxol-5-yl)ethyl-[(4-ethoxyphenyl)methyl]-[(4-methylsulfanylphenyl)methyl]azanium Traditional Name: (4-ethoxybenzyl)-homopiperonyl-[4-(methylthio)benzyl]ammonium Formula: C26H30NO3S+ MolecularWeight: 436.5863

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C[NH+](CCC2=CC3=C(C=C2)OCO3)CC4=CC=C(C=C4)SC

Isomeric SMILES

CCOC1=CC=C(C=C1)C[NH+](CCC2=CC3=C(C=C2)OCO3)CC4=CC=C(C=C4)SC

InChI

InChI=1S/C26H29NO3S/c1-3-28-23-9-4-21(5-10-23)17-27(18-22-6-11-24(31-2)12-7-22)15-14-20-8-13-25-26(16-20)30-19-29-25/h4-13,16H,3,14-15,17-19H2,1-2H3/p+1