methyl 4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxidanylidene-propyl]piperidin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxidanylidene-propyl]piperidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-propyl]piperidin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-piperidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]piperidin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-keto-propyl]piperidin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C26H33N2O3+ MolecularWeight: 421.55182

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C[NH+]2CCC(CC2)CCC(=O)N3CCC4=CC=CC=C4C3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C[NH+]2CCC(CC2)CCC(=O)N3CCC4=CC=CC=C4C3

InChI

InChI=1S/C26H32N2O3/c1-31-26(30)23-9-6-21(7-10-23)18-27-15-12-20(13-16-27)8-11-25(29)28-17-14-22-4-2-3-5-24(22)19-28/h2-7,9-10,20H,8,11-19H2,1H3/p+1