[(E)-[(2R,5S)-2,5-dimethyl-1-prop-2-enyl-piperidin-1-ium-4-ylidene]amino] benzoate

Systemtic Name: [(E)-[(2R,5S)-2,5-dimethyl-1-prop-2-enyl-piperidin-1-ium-4-ylidene]amino] benzoate Openeye Name: [(E)-[(2R,5S)-1-allyl-2,5-dimethyl-piperidin-1-ium-4-ylidene]amino] benzoate CAS Name: benzoic acid [(E)-[(2R,5S)-2,5-dimethyl-1-prop-2-enyl-4-piperidin-1-iumylidene]amino] ester IUPAC Name: [(E)-[(2R,5S)-2,5-dimethyl-1-prop-2-enylpiperidin-1-ium-4-ylidene]amino] benzoate Traditional Name: benzoic acid [(E)-[(2R,5S)-1-allyl-2,5-dimethyl-piperidin-1-ium-4-ylidene]amino] ester Formula: C17H23N2O2+ MolecularWeight: 287.37672

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(=NOC(=O)C2=CC=CC=C2)C(C[NH+]1CC=C)C

Isomeric SMILES

C[C@@H]1C/C(=N\OC(=O)C2=CC=CC=C2)/[C@H](C[NH+]1CC=C)C

InChI

InChI=1S/C17H22N2O2/c1-4-10-19-12-13(2)16(11-14(19)3)18-21-17(20)15-8-6-5-7-9-15/h4-9,13-14H,1,10-12H2,2-3H3/p+1/b18-16+/t13-,14+/m0/s1