2,2-dimethyl-7-pentyl-4-[1-(phenylmethyl)pyridin-1-ium-4-yl]-3,4-dihydrochromen-5-ol bromide

Systemtic Name: 2,2-dimethyl-7-pentyl-4-[1-(phenylmethyl)pyridin-1-ium-4-yl]-3,4-dihydrochromen-5-ol bromide Openeye Name: 4-(1-benzylpyridin-1-ium-4-yl)-2,2-dimethyl-7-pentyl-chroman-5-ol bromide CAS Name: 2,2-dimethyl-7-pentyl-4-[1-(phenylmethyl)-4-pyridin-1-iumyl]-3,4-dihydro-2H-1-benzopyran-5-ol bromide IUPAC Name: 4-(1-benzylpyridin-1-ium-4-yl)-2,2-dimethyl-7-pentyl-3,4-dihydrochromen-5-ol bromide Traditional Name: 7-amyl-4-(1-benzylpyridin-1-ium-4-yl)-2,2-dimethyl-chroman-5-ol bromide Formula: C28H34BrNO2 MolecularWeight: 496.47906

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=CC2=C(C(CC(O2)(C)C)C3=CC=[N+](C=C3)CC4=CC=CC=C4)C(=C1)O.[Br-]

Isomeric SMILES

CCCCCC1=CC2=C(C(CC(O2)(C)C)C3=CC=[N+](C=C3)CC4=CC=CC=C4)C(=C1)O.[Br-]

InChI

InChI=1S/C28H33NO2.BrH/c1-4-5-7-12-22-17-25(30)27-24(19-28(2,3)31-26(27)18-22)23-13-15-29(16-14-23)20-21-10-8-6-9-11-21;/h6,8-11,13-18,24H,4-5,7,12,19-20H2,1-3H3;1H