1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-morpholin-4-ylethylamino)-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-(2-morpholin-4-ylethylamino)-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-morpholinoethylamino)-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-[2-(4-morpholinyl)ethylamino]-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-morpholin-4-ylethylamino)-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-(2-morpholinoethylamino)-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C22H26N3O4S+ MolecularWeight: 428.52454

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1COCCN1CCNC(=C(C(=O)C2=CC3=C(C=C2)OCCO3)[N+]4=CC=CC=C4)S

Isomeric SMILES

C1COCCN1CCNC(=C(C(=O)C2=CC3=C(C=C2)OCCO3)[N+]4=CC=CC=C4)S

InChI

InChI=1S/C22H25N3O4S/c26-21(17-4-5-18-19(16-17)29-15-14-28-18)20(25-7-2-1-3-8-25)22(30)23-6-9-24-10-12-27-13-11-24/h1-5,7-8,16H,6,9-15H2,(H-,23,26,30)/p+1