2-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

Systemtic Name: 2-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone Openeye Name: 2-(4-benzyl-1,4-diazepan-4-ium-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone CAS Name: 2-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]-1-[4-(2-pyrimidinyl)-1-piperazinyl]ethanone IUPAC Name: 2-(4-benzyl-1,4-diazepan-4-ium-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone Traditional Name: 2-(4-benzyl-1,4-diazepan-4-ium-1-yl)-1-[4-(2-pyrimidyl)piperazino]ethanone Formula: C22H31N6O+ MolecularWeight: 395.52114

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)CC(=O)N2CCN(CC2)C3=NC=CC=N3)CC4=CC=CC=C4

Isomeric SMILES

C1C[NH+](CCN(C1)CC(=O)N2CCN(CC2)C3=NC=CC=N3)CC4=CC=CC=C4

InChI

InChI=1S/C22H30N6O/c29-21(27-14-16-28(17-15-27)22-23-8-4-9-24-22)19-26-11-5-10-25(12-13-26)18-20-6-2-1-3-7-20/h1-4,6-9H,5,10-19H2/p+1