N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[(4-butylanilino)-sulfanylidenemethyl]-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-[(4-butylphenyl)thiocarbamoyl]-1,4-diazepan-1-ium-1-yl]acetamide Formula: C22H37N4OS+ MolecularWeight: 405.62038

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC(=S)N2CCC[NH+](CC2)CC(=O)NC(C)(C)C

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC(=S)N2CCC[NH+](CC2)CC(=O)NC(C)(C)C

InChI

InChI=1S/C22H36N4OS/c1-5-6-8-18-9-11-19(12-10-18)23-21(28)26-14-7-13-25(15-16-26)17-20(27)24-22(2,3)4/h9-12H,5-8,13-17H2,1-4H3,(H,23,28)(H,24,27)/p+1