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

Systemtic Name: 4-(3-cyano-6-ethyl-quinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide Openeye Name: 4-(3-cyano-6-ethyl-quinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide CAS Name: 4-(3-cyano-6-ethyl-2-quinolin-1-iumyl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide IUPAC Name: 4-(3-cyano-6-ethylquinolin-1-ium-2-yl)-N-(3-methoxypropyl)-1,4-diazepane-1-carbothioamide Traditional Name: 4-(3-cyano-6-ethyl-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:

CCC1=CC2=C(C=C1)[NH+]=C(C(=C2)C#N)N3CCCN(CC3)C(=S)NCCCOC

Isomeric SMILES

CCC1=CC2=C(C=C1)[NH+]=C(C(=C2)C#N)N3CCCN(CC3)C(=S)NCCCOC

InChI

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