(2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)azepane-1-carbothioamide

Systemtic Name: (2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)azepane-1-carbothioamide Openeye Name: (2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)azepane-1-carbothioamide CAS Name: (2S,5S)-5-methyl-2-(1-methyl-2-pyrrolyl)-N-[3-(4-morpholin-4-iumyl)propyl]-1-azepanecarbothioamide IUPAC Name: (2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)azepane-1-carbothioamide Traditional Name: (2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)azepane-1-carbothioamide Formula: C20H35N4OS+ MolecularWeight: 379.5831

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(N(CC1)C(=S)NCCC[NH+]2CCOCC2)C3=CC=CN3C

Isomeric SMILES

C[C@H]1CC[C@H](N(CC1)C(=S)NCCC[NH+]2CCOCC2)C3=CC=CN3C

InChI

InChI=1S/C20H34N4OS/c1-17-6-7-19(18-5-3-10-22(18)2)24(12-8-17)20(26)21-9-4-11-23-13-15-25-16-14-23/h3,5,10,17,19H,4,6-9,11-16H2,1-2H3,(H,21,26)/p+1/t17-,19-/m0/s1