1,3-benzodioxol-5-ylmethyl-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]azanium

Systemtic Name: 1,3-benzodioxol-5-ylmethyl-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]azanium Openeye Name: 1,3-benzodioxol-5-ylmethyl-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]ammonium CAS Name: 1,3-benzodioxol-5-ylmethyl-[3-[(4,6-dimethyl-2-pyrimidinyl)thio]propyl]ammonium IUPAC Name: 1,3-benzodioxol-5-ylmethyl-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]azanium Traditional Name: 3-[(4,6-dimethylpyrimidin-2-yl)thio]propyl-piperonyl-ammonium Formula: C17H22N3O2S+ MolecularWeight: 332.44048

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCCC[NH2+]CC2=CC3=C(C=C2)OCO3)C

Isomeric SMILES

CC1=CC(=NC(=N1)SCCC[NH2+]CC2=CC3=C(C=C2)OCO3)C

InChI

InChI=1S/C17H21N3O2S/c1-12-8-13(2)20-17(19-12)23-7-3-6-18-10-14-4-5-15-16(9-14)22-11-21-15/h4-5,8-9,18H,3,6-7,10-11H2,1-2H3/p+1