(E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylidene-prop-1-en-1-olate

Systemtic Name: (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylidene-prop-1-en-1-olate Openeye Name: (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-yl-3-thioxo-prop-1-en-1-olate CAS Name: (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-tert-butylphenyl)-2-(1-pyridin-1-iumyl)-3-sulfanylidene-1-propen-1-olate IUPAC Name: (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate Traditional Name: (E)-1-(4-tert-butylphenyl)-3-(piperonylamino)-2-pyridin-1-ium-1-yl-3-thioxo-prop-1-en-1-olate Formula: C26H26N2O3S MolecularWeight: 446.56124

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H26N2O3S/c1-26(2,3)20-10-8-19(9-11-20)24(29)23(28-13-5-4-6-14-28)25(32)27-16-18-7-12-21-22(15-18)31-17-30-21/h4-15H,16-17H2,1-3H3,(H-,27,29,32)