1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethylamino)-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-(furan-2-ylmethylamino)-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-(2-furylmethylamino)-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-(2-furanylmethylamino)-3-mercapto-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-furfurylamino)-3-mercapto-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C21H19N2O4S+ MolecularWeight: 395.45156

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(O1)C=CC(=C2)C(=O)C(=C(NCC3=CC=CO3)S)[N+]4=CC=CC=C4

Isomeric SMILES

C1COC2=C(O1)C=CC(=C2)C(=O)C(=C(NCC3=CC=CO3)S)[N+]4=CC=CC=C4

InChI

InChI=1S/C21H18N2O4S/c24-20(15-6-7-17-18(13-15)27-12-11-26-17)19(23-8-2-1-3-9-23)21(28)22-14-16-5-4-10-25-16/h1-10,13H,11-12,14H2,(H-,22,24,28)/p+1