4-(3-cyano-6,8-dimethyl-quinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide

Systemtic Name: 4-(3-cyano-6,8-dimethyl-quinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide Openeye Name: 4-(3-cyano-6,8-dimethyl-quinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide CAS Name: 4-(3-cyano-6,8-dimethyl-2-quinolin-1-iumyl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide IUPAC Name: 4-(3-cyano-6,8-dimethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide Traditional Name: 4-(3-cyano-6,8-dimethyl-quinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide Formula: C22H30N5OS+ MolecularWeight: 412.5715

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C2C(=C1)C=C(C(=[NH+]2)N3CCCN(CC3)C(=S)NCCCOC)C#N)C

Isomeric SMILES

CC1=CC(=C2C(=C1)C=C(C(=[NH+]2)N3CCCN(CC3)C(=S)NCCCOC)C#N)C

InChI

InChI=1S/C22H29N5OS/c1-16-12-17(2)20-18(13-16)14-19(15-23)21(25-20)26-7-5-8-27(10-9-26)22(29)24-6-4-11-28-3/h12-14H,4-11H2,1-3H3,(H,24,29)/p+1