azepan-1-ium; (Z)-[5-cyano-4-(furan-2-yl)-2-methyl-6-sulfanyl-4H-pyridin-3-ylidene]-ethoxy-methanolate

Systemtic Name: azepan-1-ium; (Z)-[5-cyano-4-(furan-2-yl)-2-methyl-6-sulfanyl-4H-pyridin-3-ylidene]-ethoxy-methanolate Openeye Name: azepan-1-ium; (Z)-[5-cyano-4-(2-furyl)-2-methyl-6-sulfanyl-4H-pyridin-3-ylidene]-ethoxy-methanolate CAS Name: azepan-1-ium; (Z)-[5-cyano-4-(2-furanyl)-6-mercapto-2-methyl-4H-pyridin-3-ylidene]-ethoxymethanolate IUPAC Name: azepan-1-ium; (Z)-[5-cyano-4-(furan-2-yl)-2-methyl-6-sulfanyl-4H-pyridin-3-ylidene]-ethoxymethanolate Traditional Name: azepan-1-ium; (Z)-[5-cyano-4-(2-furyl)-6-mercapto-2-methyl-4H-pyridin-3-ylidene]-ethoxy-methanolate Formula: C20H27N3O3S MolecularWeight: 389.51168

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=C1C(C(=C(N=C1C)S)C#N)C2=CC=CO2)[O-].C1CCC[NH2+]CC1

Isomeric SMILES

CCO/C(=C\1/C(C(=C(N=C1C)S)C#N)C2=CC=CO2)/[O-].C1CCC[NH2+]CC1

InChI

InChI=1S/C14H14N2O3S.C6H13N/c1-3-18-14(17)11-8(2)16-13(20)9(7-15)12(11)10-5-4-6-19-10;1-2-4-6-7-5-3-1/h4-6,12,17,20H,3H2,1-2H3;7H,1-6H2/b14-11+;