2-[1-(2,2-dimethylpropyl)-4,6-diphenyl-pyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate

Systemtic Name: 2-[1-(2,2-dimethylpropyl)-4,6-diphenyl-pyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate Openeye Name: 2-[1-(2,2-dimethylpropyl)-4,6-diphenyl-pyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate CAS Name: 2-[1-(2,2-dimethylpropyl)-4,6-diphenyl-2-pyridin-1-iumyl]-1,3-benzothiazole perchlorate IUPAC Name: 2-[1-(2,2-dimethylpropyl)-4,6-diphenylpyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate Traditional Name: 2-(1-neopentyl-4,6-diphenyl-pyridin-1-ium-2-yl)-1,3-benzothiazole perchlorate Formula: C29H27ClN2O4S MolecularWeight: 535.05368

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C[N+]1=C(C=C(C=C1C2=NC3=CC=CC=C3S2)C4=CC=CC=C4)C5=CC=CC=C5.[O-]Cl(=O)(=O)=O

Isomeric SMILES

CC(C)(C)C[N+]1=C(C=C(C=C1C2=NC3=CC=CC=C3S2)C4=CC=CC=C4)C5=CC=CC=C5.[O-]Cl(=O)(=O)=O

InChI

InChI=1S/C29H27N2S.ClHO4/c1-29(2,3)20-31-25(22-14-8-5-9-15-22)18-23(21-12-6-4-7-13-21)19-26(31)28-30-24-16-10-11-17-27(24)32-28;2-1(3,4)5/h4-19H,20H2,1-3H3;(H,2,3,4,5)/q+1;/p-1