4-(3-cyano-7-methyl-quinolin-1-ium-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide

Systemtic Name: 4-(3-cyano-7-methyl-quinolin-1-ium-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide Openeye Name: 4-(3-cyano-7-methyl-quinolin-1-ium-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide CAS Name: 4-(3-cyano-7-methyl-2-quinolin-1-iumyl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide IUPAC Name: 4-(3-cyano-7-methylquinolin-1-ium-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide Traditional Name: 4-(3-cyano-7-methyl-quinolin-1-ium-2-yl)-N-(3-ethoxypropyl)-1,4-diazepane-1-carbothioamide Formula: C22H30N5OS+ MolecularWeight: 412.5715

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Descriptors Computed from Structure

Canonical SMILES:

CCOCCCNC(=S)N1CCCN(CC1)C2=[NH+]C3=C(C=CC(=C3)C)C=C2C#N

Isomeric SMILES

CCOCCCNC(=S)N1CCCN(CC1)C2=[NH+]C3=C(C=CC(=C3)C)C=C2C#N

InChI

InChI=1S/C22H29N5OS/c1-3-28-13-4-8-24-22(29)27-10-5-9-26(11-12-27)21-19(16-23)15-18-7-6-17(2)14-20(18)25-21/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,24,29)/p+1