calcium 2-[2-[3-[(4-chlorophenyl)-phenyl-methyl]piperidin-1-yl]-2-oxidanylidene-ethoxy]ethanoate

Systemtic Name: calcium 2-[2-[3-[(4-chlorophenyl)-phenyl-methyl]piperidin-1-yl]-2-oxidanylidene-ethoxy]ethanoate Openeye Name: calcium 2-[2-[3-[(4-chlorophenyl)-phenyl-methyl]-1-piperidyl]-2-oxo-ethoxy]acetate CAS Name: calcium 2-[2-[3-[(4-chlorophenyl)-phenylmethyl]-1-piperidinyl]-2-oxoethoxy]acetate IUPAC Name: calcium 2-[2-[3-[(4-chlorophenyl)-phenylmethyl]piperidin-1-yl]-2-oxoethoxy]acetate Traditional Name: calcium 2-[2-[3-[(4-chlorophenyl)-phenyl-methyl]piperidino]-2-keto-ethoxy]acetate Formula: C44H46CaCl2N2O8 MolecularWeight: 841.82864

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C(=O)COCC(=O)[O-])C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.C1CC(CN(C1)C(=O)COCC(=O)[O-])C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.[Ca+2]

Isomeric SMILES

C1CC(CN(C1)C(=O)COCC(=O)[O-])C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.C1CC(CN(C1)C(=O)COCC(=O)[O-])C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.[Ca+2]

InChI

InChI=1S/2C22H24ClNO4.Ca/c2*23-19-10-8-17(9-11-19)22(16-5-2-1-3-6-16)18-7-4-12-24(13-18)20(25)14-28-15-21(26)27;/h2*1-3,5-6,8-11,18,22H,4,7,12-15H2,(H,26,27);/q;;+2/p-2