1-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone

Systemtic Name: 1-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone Openeye Name: 1-[4-[2-(azepan-1-yl)-2-oxo-ethyl]piperazin-4-ium-1-yl]-2-(6-methylbenzofuran-3-yl)ethanone CAS Name: 1-[4-[2-(1-azepanyl)-2-oxoethyl]-1-piperazin-4-iumyl]-2-(6-methyl-3-benzofuranyl)ethanone IUPAC Name: 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-4-ium-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone Traditional Name: 1-[4-[2-(azepan-1-yl)-2-keto-ethyl]piperazin-4-ium-1-yl]-2-(6-methylbenzofuran-3-yl)ethanone Formula: C23H32N3O3+ MolecularWeight: 398.51848

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)C(=CO2)CC(=O)N3CC[NH+](CC3)CC(=O)N4CCCCCC4

Isomeric SMILES

CC1=CC2=C(C=C1)C(=CO2)CC(=O)N3CC[NH+](CC3)CC(=O)N4CCCCCC4

InChI

InChI=1S/C23H31N3O3/c1-18-6-7-20-19(17-29-21(20)14-18)15-22(27)26-12-10-24(11-13-26)16-23(28)25-8-4-2-3-5-9-25/h6-7,14,17H,2-5,8-13,15-16H2,1H3/p+1