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

Systemtic Name: methyl 4-[[2-(azocan-1-ium-1-yl)ethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-(azocan-1-ium-1-yl)acetyl]amino]methyl]benzoate CAS Name: 4-[[[2-(1-azocan-1-iumyl)-1-oxoethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-(azocan-1-ium-1-yl)acetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-(azocan-1-ium-1-yl)acetyl]amino]methyl]benzoic acid methyl ester Formula: C18H27N2O3+ MolecularWeight: 319.41858

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC(=O)C[NH+]2CCCCCCC2

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=O)C[NH+]2CCCCCCC2

InChI

InChI=1S/C18H26N2O3/c1-23-18(22)16-9-7-15(8-10-16)13-19-17(21)14-20-11-5-3-2-4-6-12-20/h7-10H,2-6,11-14H2,1H3,(H,19,21)/p+1