(2S)-3,3-dimethyl-2-[1-(4-pyridin-4-ylphenyl)pyrrol-1-ium-1-yl]butan-1-ol

Systemtic Name: (2S)-3,3-dimethyl-2-[1-(4-pyridin-4-ylphenyl)pyrrol-1-ium-1-yl]butan-1-ol Openeye Name: (2S)-3,3-dimethyl-2-[1-[4-(4-pyridyl)phenyl]pyrrol-1-ium-1-yl]butan-1-ol CAS Name: (2S)-3,3-dimethyl-2-[1-(4-pyridin-4-ylphenyl)-1-pyrrol-1-iumyl]-1-butanol IUPAC Name: (2S)-3,3-dimethyl-2-[1-(4-pyridin-4-ylphenyl)pyrrol-1-ium-1-yl]butan-1-ol Traditional Name: (2S)-3,3-dimethyl-2-[1-[4-(4-pyridyl)phenyl]pyrrol-1-ium-1-yl]butan-1-ol Formula: C21H25N2O+ MolecularWeight: 321.436

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(CO)[N+]1(C=CC=C1)C2=CC=C(C=C2)C3=CC=NC=C3

Isomeric SMILES

CC(C)(C)[C@@H](CO)[N+]1(C=CC=C1)C2=CC=C(C=C2)C3=CC=NC=C3

InChI

InChI=1S/C21H25N2O/c1-21(2,3)20(16-24)23(14-4-5-15-23)19-8-6-17(7-9-19)18-10-12-22-13-11-18/h4-15,20,24H,16H2,1-3H3/q+1/t20-/m1/s1