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

Systemtic Name: (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-tert-butylphenyl)-3-mercapto-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: (Z)-1-(4-tert-butylphenyl)-3-mercapto-3-(piperonylamino)-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C26H27N2O3S+ MolecularWeight: 447.56918

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

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)/p+1