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

Systemtic Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-yl-3-[(4-methoxyphenyl)amino]-3-sulfanyl-prop-2-en-1-one Openeye Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-yl-3-(4-methoxyanilino)-3-sulfanyl-prop-2-en-1-one CAS Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-isoquinolin-2-iumyl)-3-mercapto-3-(4-methoxyanilino)-2-propen-1-one IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-yl-3-(4-methoxyanilino)-3-sulfanylprop-2-en-1-one Traditional Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-yl-3-mercapto-3-(p-anisidino)prop-2-en-1-one Formula: C27H23N2O4S+ MolecularWeight: 471.54752

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)NC(=C(C(=O)C2=CC3=C(C=C2)OCCO3)[N+]4=CC5=CC=CC=C5C=C4)S

Isomeric SMILES

COC1=CC=C(C=C1)NC(=C(C(=O)C2=CC3=C(C=C2)OCCO3)[N+]4=CC5=CC=CC=C5C=C4)S

InChI

InChI=1S/C27H22N2O4S/c1-31-22-9-7-21(8-10-22)28-27(34)25(29-13-12-18-4-2-3-5-20(18)17-29)26(30)19-6-11-23-24(16-19)33-15-14-32-23/h2-13,16-17H,14-15H2,1H3,(H-,28,30,34)/p+1