2-(4-bromanylphenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]ethanone

Systemtic Name: 2-(4-bromanylphenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]ethanone Openeye Name: 2-(4-bromophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]ethanone CAS Name: 2-(4-bromophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]ethanone IUPAC Name: 2-(4-bromophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]ethanone Traditional Name: 2-(4-bromophenoxy)-1-(4-p-anisyl-1,4-diazepan-4-ium-1-yl)ethanone Formula: C21H26BrN2O3+ MolecularWeight: 434.34674

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C(=O)COC3=CC=C(C=C3)Br

Isomeric SMILES

COC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C(=O)COC3=CC=C(C=C3)Br

InChI

InChI=1S/C21H25BrN2O3/c1-26-19-7-3-17(4-8-19)15-23-11-2-12-24(14-13-23)21(25)16-27-20-9-5-18(22)6-10-20/h3-10H,2,11-16H2,1H3/p+1