3-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethylphenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 3-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethylphenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethylphenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: 3-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethylphenyl)-3-mercapto-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 3-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethylphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 1-(3,4-dimethylphenyl)-3-mercapto-3-(piperonylamino)-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C24H23N2O3S+ MolecularWeight: 419.51602

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(=C(NCC2=CC3=C(C=C2)OCO3)S)[N+]4=CC=CC=C4)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)C(=C(NCC2=CC3=C(C=C2)OCO3)S)[N+]4=CC=CC=C4)C

InChI

InChI=1S/C24H22N2O3S/c1-16-6-8-19(12-17(16)2)23(27)22(26-10-4-3-5-11-26)24(30)25-14-18-7-9-20-21(13-18)29-15-28-20/h3-13H,14-15H2,1-2H3,(H-,25,27,30)/p+1