2-methyl-1-pentyl-4-phenyl-3-(2-phenylethanoyl)-1-(1,3-thiazol-5-yl)pyridin-1-ium-2-carboxylic acid

Systemtic Name: 2-methyl-1-pentyl-4-phenyl-3-(2-phenylethanoyl)-1-(1,3-thiazol-5-yl)pyridin-1-ium-2-carboxylic acid Openeye Name: 2-methyl-1-pentyl-4-phenyl-3-(2-phenylacetyl)-1-thiazol-5-yl-pyridin-1-ium-2-carboxylic acid CAS Name: 2-methyl-3-(1-oxo-2-phenylethyl)-1-pentyl-4-phenyl-1-(5-thiazolyl)-2-pyridin-1-iumcarboxylic acid IUPAC Name: 2-methyl-1-pentyl-4-phenyl-3-(2-phenylacetyl)-1-(1,3-thiazol-5-yl)pyridin-1-ium-2-carboxylic acid Traditional Name: 1-amyl-2-methyl-4-phenyl-3-(2-phenylacetyl)-1-thiazol-5-yl-pyridin-1-ium-2-carboxylic acid Formula: C29H31N2O3S+ MolecularWeight: 487.63304

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC[N+]1(C=CC(=C(C1(C)C(=O)O)C(=O)CC2=CC=CC=C2)C3=CC=CC=C3)C4=CN=CS4

Isomeric SMILES

CCCCC[N+]1(C=CC(=C(C1(C)C(=O)O)C(=O)CC2=CC=CC=C2)C3=CC=CC=C3)C4=CN=CS4

InChI

InChI=1S/C29H30N2O3S/c1-3-4-11-17-31(26-20-30-21-35-26)18-16-24(23-14-9-6-10-15-23)27(29(31,2)28(33)34)25(32)19-22-12-7-5-8-13-22/h5-10,12-16,18,20-21H,3-4,11,17,19H2,1-2H3/p+1