4-[[[(1R)-1-(1-adamantyl)ethyl]azaniumyl]methyl]benzoate

Systemtic Name: 4-[[[(1R)-1-(1-adamantyl)ethyl]azaniumyl]methyl]benzoate Openeye Name: 4-[[[(1R)-1-(1-adamantyl)ethyl]ammonio]methyl]benzoate CAS Name: 4-[[[(1R)-1-(1-adamantyl)ethyl]ammonio]methyl]benzoate IUPAC Name: 4-[[[(1R)-1-(1-adamantyl)ethyl]azaniumyl]methyl]benzoate Traditional Name: 4-[[[(1R)-1-(1-adamantyl)ethyl]ammonio]methyl]benzoate Formula: C20H27NO2 MolecularWeight: 313.43388

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Descriptors Computed from Structure

Canonical SMILES:

CC(C12CC3CC(C1)CC(C3)C2)[NH2+]CC4=CC=C(C=C4)C(=O)[O-]

Isomeric SMILES

C[C@H](C12CC3CC(C1)CC(C3)C2)[NH2+]CC4=CC=C(C=C4)C(=O)[O-]

InChI

InChI=1S/C20H27NO2/c1-13(21-12-14-2-4-18(5-3-14)19(22)23)20-9-15-6-16(10-20)8-17(7-15)11-20/h2-5,13,15-17,21H,6-12H2,1H3,(H,22,23)/t13-,15?,16?,17?,20?/m1/s1