propan-2-yl 4-[2-(azepan-1-ium-1-yl)ethanoylamino]benzoate

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCCCCC2

Isomeric SMILES

CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCCCCC2

InChI

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