phenethyl 2,7,7-trimethyl-5-oxidanylidene-4-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate

Systemtic Name: phenethyl 2,7,7-trimethyl-5-oxidanylidene-4-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate Openeye Name: phenethyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate CAS Name: 2,7,7-trimethyl-5-oxo-4-(2-pyridin-1-iumyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylic acid phenethyl ester IUPAC Name: phenethyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate Traditional Name: 5-keto-2,7,7-trimethyl-4-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylic acid phenethyl ester Formula: C26H29N2O3+ MolecularWeight: 417.52006

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)C3=CC=CC=[NH+]3)C(=O)OCCC4=CC=CC=C4

Isomeric SMILES

CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)C3=CC=CC=[NH+]3)C(=O)OCCC4=CC=CC=C4

InChI

InChI=1S/C26H28N2O3/c1-17-22(25(30)31-14-12-18-9-5-4-6-10-18)24(19-11-7-8-13-27-19)23-20(28-17)15-26(2,3)16-21(23)29/h4-11,13,15,23-24,28H,12,14,16H2,1-3H3/p+1