(3-bromanyl-5-methoxy-4-phenylmethoxy-phenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone

Systemtic Name: (3-bromanyl-5-methoxy-4-phenylmethoxy-phenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone Openeye Name: (4-benzyloxy-3-bromo-5-methoxy-phenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone CAS Name: (3-bromo-5-methoxy-4-phenylmethoxyphenyl)-[4-(2-pyridin-1-iumyl)-1-piperazinyl]methanone IUPAC Name: (3-bromo-5-methoxy-4-phenylmethoxyphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone Traditional Name: (4-benzoxy-3-bromo-5-methoxy-phenyl)-(4-pyridin-1-ium-2-ylpiperazino)methanone Formula: C24H25BrN3O3+ MolecularWeight: 483.3776

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)C(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)Br)OCC4=CC=CC=C4

Isomeric SMILES

COC1=C(C(=CC(=C1)C(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)Br)OCC4=CC=CC=C4

InChI

InChI=1S/C24H24BrN3O3/c1-30-21-16-19(15-20(25)23(21)31-17-18-7-3-2-4-8-18)24(29)28-13-11-27(12-14-28)22-9-5-6-10-26-22/h2-10,15-16H,11-14,17H2,1H3/p+1