[2-[(1-cyanocyclohexyl)-methyl-amino]-2-oxidanylidene-ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate

Systemtic Name: [2-[(1-cyanocyclohexyl)-methyl-amino]-2-oxidanylidene-ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate Openeye Name: [2-[(1-cyanocyclohexyl)-methyl-amino]-2-oxo-ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate CAS Name: 4-(1-pyrrolidin-1-iumylmethyl)benzoic acid [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate Traditional Name: 4-(pyrrolidin-1-ium-1-ylmethyl)benzoic acid [2-[(1-cyanocyclohexyl)-methyl-amino]-2-keto-ethyl] ester Formula: C22H30N3O3+ MolecularWeight: 384.4919

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Descriptors Computed from Structure

Canonical SMILES:

CN(C(=O)COC(=O)C1=CC=C(C=C1)C[NH+]2CCCC2)C3(CCCCC3)C#N

Isomeric SMILES

CN(C(=O)COC(=O)C1=CC=C(C=C1)C[NH+]2CCCC2)C3(CCCCC3)C#N

InChI

InChI=1S/C22H29N3O3/c1-24(22(17-23)11-3-2-4-12-22)20(26)16-28-21(27)19-9-7-18(8-10-19)15-25-13-5-6-14-25/h7-10H,2-6,11-16H2,1H3/p+1