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

Systemtic Name: 4-(3-cyano-7-methyl-quinolin-1-ium-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide Openeye Name: 4-(3-cyano-7-methyl-quinolin-1-ium-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide CAS Name: 4-(3-cyano-7-methyl-2-quinolin-1-iumyl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide IUPAC Name: 4-(3-cyano-7-methylquinolin-1-ium-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide Traditional Name: 4-(3-cyano-7-methyl-quinolin-1-ium-2-yl)-N-(2-methoxyethyl)-1,4-diazepane-1-carbothioamide Formula: C20H26N5OS+ MolecularWeight: 384.51834

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N5OS/c1-15-4-5-16-13-17(14-21)19(23-18(16)12-15)24-7-3-8-25(10-9-24)20(27)22-6-11-26-2/h4-5,12-13H,3,6-11H2,1-2H3,(H,22,27)/p+1