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

Systemtic Name: methyl 3-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]ethanoylamino]-4-methyl-benzoate Openeye Name: methyl 3-[[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]amino]-4-methyl-benzoate CAS Name: 3-[[2-[(2S)-2-(4-methoxyphenyl)-1-azepan-1-iumyl]-1-oxoethyl]amino]-4-methylbenzoic acid methyl ester IUPAC Name: methyl 3-[[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]amino]-4-methylbenzoate Traditional Name: 3-[[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]amino]-4-methyl-benzoic acid methyl ester Formula: C24H31N2O4+ MolecularWeight: 411.51394

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)C[NH+]2CCCCCC2C3=CC=C(C=C3)OC

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)C[NH+]2CCCCC[C@H]2C3=CC=C(C=C3)OC

InChI

InChI=1S/C24H30N2O4/c1-17-8-9-19(24(28)30-3)15-21(17)25-23(27)16-26-14-6-4-5-7-22(26)18-10-12-20(29-2)13-11-18/h8-13,15,22H,4-7,14,16H2,1-3H3,(H,25,27)/p+1/t22-/m0/s1