N-(3-morpholin-4-ium-4-ylpropyl)-4-(2-pyridin-4-ylethyl)-1,4-diazepan-4-ium-1-carbothioamide

Systemtic Name: N-(3-morpholin-4-ium-4-ylpropyl)-4-(2-pyridin-4-ylethyl)-1,4-diazepan-4-ium-1-carbothioamide Openeye Name: N-(3-morpholin-4-ium-4-ylpropyl)-4-[2-(4-pyridyl)ethyl]-1,4-diazepan-4-ium-1-carbothioamide CAS Name: N-[3-(4-morpholin-4-iumyl)propyl]-4-(2-pyridin-4-ylethyl)-1,4-diazepan-4-ium-1-carbothioamide IUPAC Name: N-(3-morpholin-4-ium-4-ylpropyl)-4-(2-pyridin-4-ylethyl)-1,4-diazepan-4-ium-1-carbothioamide Traditional Name: N-(3-morpholin-4-ium-4-ylpropyl)-4-[2-(4-pyridyl)ethyl]-1,4-diazepan-4-ium-1-carbothioamide Formula: C20H35N5OS+2 MolecularWeight: 393.5898

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=S)NCCC[NH+]2CCOCC2)CCC3=CC=NC=C3

Isomeric SMILES

C1C[NH+](CCN(C1)C(=S)NCCC[NH+]2CCOCC2)CCC3=CC=NC=C3

InChI

InChI=1S/C20H33N5OS/c27-20(22-6-1-9-24-15-17-26-18-16-24)25-11-2-10-23(13-14-25)12-5-19-3-7-21-8-4-19/h3-4,7-8H,1-2,5-6,9-18H2,(H,22,27)/p+2