methyl 4-[[(6R)-4-cyclohexyl-6-oxidanyl-3-oxidanylidene-1,4-diazepan-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(6R)-4-cyclohexyl-6-oxidanyl-3-oxidanylidene-1,4-diazepan-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(6R)-4-cyclohexyl-6-hydroxy-3-oxo-1,4-diazepan-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[(6R)-4-cyclohexyl-6-hydroxy-3-oxo-1,4-diazepan-1-ium-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(6R)-4-cyclohexyl-6-hydroxy-3-oxo-1,4-diazepan-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(6R)-4-cyclohexyl-6-hydroxy-3-keto-1,4-diazepan-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C20H29N2O4+ MolecularWeight: 361.45526

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C[NH+]2CC(CN(C(=O)C2)C3CCCCC3)O

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C[NH+]2C[C@@H](CN(C(=O)C2)C3CCCCC3)O

InChI

InChI=1S/C20H28N2O4/c1-26-20(25)16-9-7-15(8-10-16)11-21-12-18(23)13-22(19(24)14-21)17-5-3-2-4-6-17/h7-10,17-18,23H,2-6,11-14H2,1H3/p+1/t18-/m0/s1