(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanyl-prop-2-en-1-one

Systemtic Name: (E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanyl-prop-2-en-1-one Openeye Name: (E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanyl-prop-2-en-1-one CAS Name: (E)-3-(1,3-benzodioxol-5-ylmethylamino)-3-mercapto-2-(3-methyl-1-pyridin-1-iumyl)-1-(4-nitrophenyl)-2-propen-1-one IUPAC Name: (E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylprop-2-en-1-one Traditional Name: (E)-3-mercapto-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-(piperonylamino)prop-2-en-1-one Formula: C23H20N3O5S+ MolecularWeight: 450.487

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H19N3O5S/c1-15-3-2-10-25(13-15)21(22(27)17-5-7-18(8-6-17)26(28)29)23(32)24-12-16-4-9-19-20(11-16)31-14-30-19/h2-11,13H,12,14H2,1H3,(H-,24,27,32)/p+1