methyl 3-[[(3S)-1-cycloheptylpiperidin-1-ium-3-yl]carbamoyl]benzoate

Systemtic Name: methyl 3-[[(3S)-1-cycloheptylpiperidin-1-ium-3-yl]carbamoyl]benzoate Openeye Name: methyl 3-[[(3S)-1-cycloheptylpiperidin-1-ium-3-yl]carbamoyl]benzoate CAS Name: 3-[[[(3S)-1-cycloheptyl-3-piperidin-1-iumyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[(3S)-1-cycloheptylpiperidin-1-ium-3-yl]carbamoyl]benzoate Traditional Name: 3-[[(3S)-1-cycloheptylpiperidin-1-ium-3-yl]carbamoyl]benzoic acid methyl ester Formula: C21H31N2O3+ MolecularWeight: 359.48244

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC(=C1)C(=O)NC2CCC[NH+](C2)C3CCCCCC3

Isomeric SMILES

COC(=O)C1=CC=CC(=C1)C(=O)N[C@H]2CCC[NH+](C2)C3CCCCCC3

InChI

InChI=1S/C21H30N2O3/c1-26-21(25)17-9-6-8-16(14-17)20(24)22-18-10-7-13-23(15-18)19-11-4-2-3-5-12-19/h6,8-9,14,18-19H,2-5,7,10-13,15H2,1H3,(H,22,24)/p+1/t18-/m0/s1