[(2R,3R,6S)-2-methyl-6-(11-oxidanylidenedodecyl)piperidin-3-yl] 4-nitrobenzoate

Systemtic Name: [(2R,3R,6S)-2-methyl-6-(11-oxidanylidenedodecyl)piperidin-3-yl] 4-nitrobenzoate Openeye Name: [(2R,3R,6S)-2-methyl-6-(11-oxododecyl)-3-piperidyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [(2R,3R,6S)-2-methyl-6-(11-oxododecyl)-3-piperidinyl] ester IUPAC Name: [(2R,3R,6S)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [(2R,3R,6S)-6-(11-ketododecyl)-2-methyl-3-piperidyl] ester Formula: C25H38N2O5 MolecularWeight: 446.57962

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(CCC(N1)CCCCCCCCCCC(=O)C)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCC(=O)C)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C25H38N2O5/c1-19(28)11-9-7-5-3-4-6-8-10-12-22-15-18-24(20(2)26-22)32-25(29)21-13-16-23(17-14-21)27(30)31/h13-14,16-17,20,22,24,26H,3-12,15,18H2,1-2H3/t20-,22+,24-/m1/s1