1-(3,4-dimethylphenyl)-3-(oxolan-2-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 1-(3,4-dimethylphenyl)-3-(oxolan-2-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: 1-(3,4-dimethylphenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-3-(tetrahydrofuran-2-ylmethylamino)prop-2-en-1-one CAS Name: 1-(3,4-dimethylphenyl)-3-mercapto-3-(2-oxolanylmethylamino)-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 1-(3,4-dimethylphenyl)-3-(oxolan-2-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 1-(3,4-dimethylphenyl)-3-mercapto-2-pyridin-1-ium-1-yl-3-(tetrahydrofurfurylamino)prop-2-en-1-one Formula: C21H25N2O2S+ MolecularWeight: 369.5004

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(=C(NCC2CCCO2)S)[N+]3=CC=CC=C3)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)C(=C(NCC2CCCO2)S)[N+]3=CC=CC=C3)C

InChI

InChI=1S/C21H24N2O2S/c1-15-8-9-17(13-16(15)2)20(24)19(23-10-4-3-5-11-23)21(26)22-14-18-7-6-12-25-18/h3-5,8-11,13,18H,6-7,12,14H2,1-2H3,(H-,22,24,26)/p+1