methyl 3-[2-(azepan-1-ium-1-yl)ethanoylamino]-4-methyl-benzoate

Systemtic Name: methyl 3-[2-(azepan-1-ium-1-yl)ethanoylamino]-4-methyl-benzoate Openeye Name: methyl 3-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-methyl-benzoate CAS Name: 3-[[2-(1-azepan-1-iumyl)-1-oxoethyl]amino]-4-methylbenzoic acid methyl ester IUPAC Name: methyl 3-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-methylbenzoate Traditional Name: 3-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-methyl-benzoic acid methyl ester Formula: C17H25N2O3+ MolecularWeight: 305.392

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)C[NH+]2CCCCCC2

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)C[NH+]2CCCCCC2

InChI

InChI=1S/C17H24N2O3/c1-13-7-8-14(17(21)22-2)11-15(13)18-16(20)12-19-9-5-3-4-6-10-19/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,18,20)/p+1