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

Systemtic Name: (2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)azepane-1-carbothioamide Openeye Name: (2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)azepane-1-carbothioamide CAS Name: (2S,5S)-5-methyl-2-(1-methyl-2-pyrrolyl)-N-[2-(4-morpholin-4-iumyl)ethyl]-1-azepanecarbothioamide IUPAC Name: (2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)azepane-1-carbothioamide Traditional Name: (2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)azepane-1-carbothioamide Formula: C19H33N4OS+ MolecularWeight: 365.55652

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H32N4OS/c1-16-5-6-18(17-4-3-9-21(17)2)23(10-7-16)19(25)20-8-11-22-12-14-24-15-13-22/h3-4,9,16,18H,5-8,10-15H2,1-2H3,(H,20,25)/p+1/t16-,18-/m0/s1