2-[12-(1-methyl-1-octyl-piperidin-1-ium-3-yl)dodecanoyloxy]benzoic acid

Systemtic Name: 2-[12-(1-methyl-1-octyl-piperidin-1-ium-3-yl)dodecanoyloxy]benzoic acid Openeye Name: 2-[12-(1-methyl-1-octyl-piperidin-1-ium-3-yl)dodecanoyloxy]benzoic acid CAS Name: 2-[12-(1-methyl-1-octyl-3-piperidin-1-iumyl)-1-oxododecoxy]benzoic acid IUPAC Name: 2-[12-(1-methyl-1-octylpiperidin-1-ium-3-yl)dodecanoyloxy]benzoic acid Traditional Name: 2-[12-(1-methyl-1-octyl-piperidin-1-ium-3-yl)dodecanoyloxy]benzoic acid Formula: C33H56NO4+ MolecularWeight: 530.80204

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC[N+]1(CCCC(C1)CCCCCCCCCCCC(=O)OC2=CC=CC=C2C(=O)O)C

Isomeric SMILES

CCCCCCCC[N+]1(CCCC(C1)CCCCCCCCCCCC(=O)OC2=CC=CC=C2C(=O)O)C

InChI

InChI=1S/C33H55NO4/c1-3-4-5-6-14-19-26-34(2)27-20-22-29(28-34)21-15-12-10-8-7-9-11-13-16-25-32(35)38-31-24-18-17-23-30(31)33(36)37/h17-18,23-24,29H,3-16,19-22,25-28H2,1-2H3/p+1