[4-[8-[(1-methylpyridin-1-ium-3-yl)carbonylamino]octoxy]phenyl] 4-chloranylbenzoate iodide

Systemtic Name: [4-[8-[(1-methylpyridin-1-ium-3-yl)carbonylamino]octoxy]phenyl] 4-chloranylbenzoate iodide Openeye Name: [4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 4-chlorobenzoate iodide CAS Name: 4-chlorobenzoic acid [4-[8-[[(1-methyl-3-pyridin-1-iumyl)-oxomethyl]amino]octoxy]phenyl] ester iodide IUPAC Name: [4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 4-chlorobenzoate iodide Traditional Name: 4-chlorobenzoic acid [4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] ester iodide Formula: C28H32ClIN2O4 MolecularWeight: 622.92215

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=CC(=C1)C(=O)NCCCCCCCCOC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)Cl.[I-]

Isomeric SMILES

C[N+]1=CC=CC(=C1)C(=O)NCCCCCCCCOC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)Cl.[I-]

InChI

InChI=1S/C28H31ClN2O4.HI/c1-31-19-8-9-23(21-31)27(32)30-18-6-4-2-3-5-7-20-34-25-14-16-26(17-15-25)35-28(33)22-10-12-24(29)13-11-22;/h8-17,19,21H,2-7,18,20H2,1H3;1H