4-(3-cyano-7,8-dimethyl-quinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide

Systemtic Name: 4-(3-cyano-7,8-dimethyl-quinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide Openeye Name: 4-(3-cyano-7,8-dimethyl-quinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide CAS Name: 4-(3-cyano-7,8-dimethyl-2-quinolin-1-iumyl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide IUPAC Name: 4-(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide Traditional Name: 4-(3-cyano-7,8-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=C(C2=C(C=C1)C=C(C(=[NH+]2)N3CCCN(CC3)C(=S)NCCCOC)C#N)C

Isomeric SMILES

CC1=C(C2=C(C=C1)C=C(C(=[NH+]2)N3CCCN(CC3)C(=S)NCCCOC)C#N)C

InChI

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