1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-methylphenyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-methylphenyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylanilino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-mercapto-3-(3-methylanilino)-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-mercapto-3-(m-toluidino)-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C23H21N2O3S+ MolecularWeight: 405.48944

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=C(C(=O)C2=CC3=C(C=C2)OCCO3)[N+]4=CC=CC=C4)S

Isomeric SMILES

CC1=CC(=CC=C1)NC(=C(C(=O)C2=CC3=C(C=C2)OCCO3)[N+]4=CC=CC=C4)S

InChI

InChI=1S/C23H20N2O3S/c1-16-6-5-7-18(14-16)24-23(29)21(25-10-3-2-4-11-25)22(26)17-8-9-19-20(15-17)28-13-12-27-19/h2-11,14-15H,12-13H2,1H3,(H-,24,26,29)/p+1