(5-methyl-2-propan-2-yl-cyclohexyl) 2-[3-[(phenylmethyl)carbamoyl]pyridin-1-ium-1-yl]ethanoate chloride

Systemtic Name: (5-methyl-2-propan-2-yl-cyclohexyl) 2-[3-[(phenylmethyl)carbamoyl]pyridin-1-ium-1-yl]ethanoate chloride Openeye Name: (2-isopropyl-5-methyl-cyclohexyl) 2-[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]acetate chloride CAS Name: 2-[3-[oxo-[(phenylmethyl)amino]methyl]-1-pyridin-1-iumyl]acetic acid (5-methyl-2-propan-2-ylcyclohexyl) ester chloride IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) 2-[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]acetate chloride Traditional Name: 2-[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]acetic acid (2-isopropyl-5-methyl-cyclohexyl) ester chloride Formula: C25H33ClN2O3 MolecularWeight: 444.99412

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C(C1)OC(=O)C[N+]2=CC=CC(=C2)C(=O)NCC3=CC=CC=C3)C(C)C.[Cl-]

Isomeric SMILES

CC1CCC(C(C1)OC(=O)C[N+]2=CC=CC(=C2)C(=O)NCC3=CC=CC=C3)C(C)C.[Cl-]

InChI

InChI=1S/C25H32N2O3.ClH/c1-18(2)22-12-11-19(3)14-23(22)30-24(28)17-27-13-7-10-21(16-27)25(29)26-15-20-8-5-4-6-9-20;/h4-10,13,16,18-19,22-23H,11-12,14-15,17H2,1-3H3;1H