1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one

Systemtic Name: 1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one Openeye Name: 1-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one CAS Name: 1-[4-(pyridin-4-ylmethyl)-1-piperazin-4-iumyl]-3-(3,4,5-trimethoxyphenyl)-1-propanone IUPAC Name: 1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one Traditional Name: 1-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one Formula: C22H30N3O4+ MolecularWeight: 400.4913

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CC[NH+](CC2)CC3=CC=NC=C3

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CC[NH+](CC2)CC3=CC=NC=C3

InChI

InChI=1S/C22H29N3O4/c1-27-19-14-18(15-20(28-2)22(19)29-3)4-5-21(26)25-12-10-24(11-13-25)16-17-6-8-23-9-7-17/h6-9,14-15H,4-5,10-13,16H2,1-3H3/p+1