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

Systemtic Name: 4-(3-cyano-7-methyl-quinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide Openeye Name: 4-(3-cyano-7-methyl-quinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide CAS Name: 4-(3-cyano-7-methyl-2-quinolin-1-iumyl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide IUPAC Name: 4-(3-cyano-7-methylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide Traditional Name: 4-(3-cyano-7-methyl-quinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide Formula: C21H28N5OS+ MolecularWeight: 398.54492

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)C=C(C(=[NH+]2)N3CCCN(CC3)C(=S)NCCCOC)C#N

Isomeric SMILES

CC1=CC2=C(C=C1)C=C(C(=[NH+]2)N3CCCN(CC3)C(=S)NCCCOC)C#N

InChI

InChI=1S/C21H27N5OS/c1-16-5-6-17-14-18(15-22)20(24-19(17)13-16)25-8-4-9-26(11-10-25)21(28)23-7-3-12-27-2/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,23,28)/p+1