(1S,6S)-6-[(4-methyl-1,4-diazepan-4-ium-1-yl)carbonyl]cyclohex-3-ene-1-carboxylate

Systemtic Name: (1S,6S)-6-[(4-methyl-1,4-diazepan-4-ium-1-yl)carbonyl]cyclohex-3-ene-1-carboxylate Openeye Name: (1S,6S)-6-(4-methyl-1,4-diazepan-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate CAS Name: (1S,6S)-6-[(4-methyl-1,4-diazepan-4-ium-1-yl)-oxomethyl]-1-cyclohex-3-enecarboxylate IUPAC Name: (1S,6S)-6-(4-methyl-1,4-diazepan-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate Traditional Name: (1S,6S)-6-(4-methyl-1,4-diazepan-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate Formula: C14H22N2O3 MolecularWeight: 266.33608

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCN(CC1)C(=O)C2CC=CCC2C(=O)[O-]

Isomeric SMILES

C[NH+]1CCCN(CC1)C(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-]

InChI

InChI=1S/C14H22N2O3/c1-15-7-4-8-16(10-9-15)13(17)11-5-2-3-6-12(11)14(18)19/h2-3,11-12H,4-10H2,1H3,(H,18,19)/t11-,12-/m0/s1