5,6-diethoxy-2-[[1-(phenylmethyl)pyridin-1-ium-4-yl]methyl]-2,3-dihydroinden-1-one bromide

Systemtic Name: 5,6-diethoxy-2-[[1-(phenylmethyl)pyridin-1-ium-4-yl]methyl]-2,3-dihydroinden-1-one bromide Openeye Name: 2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-diethoxy-indan-1-one bromide CAS Name: 5,6-diethoxy-2-[[1-(phenylmethyl)-4-pyridin-1-iumyl]methyl]-2,3-dihydroinden-1-one bromide IUPAC Name: 2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-diethoxy-2,3-dihydroinden-1-one bromide Traditional Name: 2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-diethoxy-indan-1-one bromide Formula: C26H28BrNO3 MolecularWeight: 482.40942

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C2C(=C1)CC(C2=O)CC3=CC=[N+](C=C3)CC4=CC=CC=C4)OCC.[Br-]

Isomeric SMILES

CCOC1=C(C=C2C(=C1)CC(C2=O)CC3=CC=[N+](C=C3)CC4=CC=CC=C4)OCC.[Br-]

InChI

InChI=1S/C26H28NO3.BrH/c1-3-29-24-16-21-15-22(26(28)23(21)17-25(24)30-4-2)14-19-10-12-27(13-11-19)18-20-8-6-5-7-9-20;/h5-13,16-17,22H,3-4,14-15,18H2,1-2H3;1H/q+1;/p-1