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

Systemtic Name: methyl 3-[2-[4-(azepan-1-ylcarbonyl)piperidin-1-ium-1-yl]ethanoylamino]-4-methyl-benzoate Openeye Name: methyl 3-[[2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methyl-benzoate CAS Name: 3-[[2-[4-[1-azepanyl(oxo)methyl]-1-piperidin-1-iumyl]-1-oxoethyl]amino]-4-methylbenzoic acid methyl ester IUPAC Name: methyl 3-[[2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate Traditional Name: 3-[[2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methyl-benzoic acid methyl ester Formula: C23H34N3O4+ MolecularWeight: 416.53376

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)C[NH+]2CCC(CC2)C(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)C[NH+]2CCC(CC2)C(=O)N3CCCCCC3

InChI

InChI=1S/C23H33N3O4/c1-17-7-8-19(23(29)30-2)15-20(17)24-21(27)16-25-13-9-18(10-14-25)22(28)26-11-5-3-4-6-12-26/h7-8,15,18H,3-6,9-14,16H2,1-2H3,(H,24,27)/p+1