methyl 2-[2-[4-(1-adamantyl)piperazin-1-ium-1-yl]ethanoylamino]benzoate

Systemtic Name: methyl 2-[2-[4-(1-adamantyl)piperazin-1-ium-1-yl]ethanoylamino]benzoate Openeye Name: methyl 2-[[2-[4-(1-adamantyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate CAS Name: 2-[[2-[4-(1-adamantyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[2-[4-(1-adamantyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate Traditional Name: 2-[[2-[4-(1-adamantyl)piperazin-1-ium-1-yl]acetyl]amino]benzoic acid methyl ester Formula: C24H34N3O3+ MolecularWeight: 412.54506

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=O)C[NH+]2CCN(CC2)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=O)C[NH+]2CCN(CC2)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C24H33N3O3/c1-30-23(29)20-4-2-3-5-21(20)25-22(28)16-26-6-8-27(9-7-26)24-13-17-10-18(14-24)12-19(11-17)15-24/h2-5,17-19H,6-16H2,1H3,(H,25,28)/p+1