ethyl (3S)-3-[(E)-3-phenylprop-2-enyl]-1-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-3-[(E)-3-phenylprop-2-enyl]-1-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-[(E)-cinnamyl]-1-[1-(3-pyridylmethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-3-[(E)-3-phenylprop-2-enyl]-1-[1-(3-pyridinylmethyl)-4-piperidin-1-iumyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-[(E)-3-phenylprop-2-enyl]-1-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-[(E)-cinnamyl]-1-[1-(3-pyridylmethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C28H39N3O2+2 MolecularWeight: 449.62816

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)C2CC[NH+](CC2)CC3=CN=CC=C3)CC=CC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)C2CC[NH+](CC2)CC3=CN=CC=C3)C/C=C/C4=CC=CC=C4

InChI

InChI=1S/C28H37N3O2/c1-2-33-27(32)28(15-6-11-24-9-4-3-5-10-24)16-8-18-31(23-28)26-13-19-30(20-14-26)22-25-12-7-17-29-21-25/h3-7,9-12,17,21,26H,2,8,13-16,18-20,22-23H2,1H3/p+2/b11-6+/t28-/m1/s1