(2-chloranyl-4-cyano-pyridin-1-ium-1-yl) bis(4-methoxyphenyl) phosphate; 3-cyanophenolate

Systemtic Name: (2-chloranyl-4-cyano-pyridin-1-ium-1-yl) bis(4-methoxyphenyl) phosphate; 3-cyanophenolate Openeye Name: (2-chloro-4-cyano-pyridin-1-ium-1-yl) bis(4-methoxyphenyl) phosphate; 3-cyanophenolate CAS Name: 3-cyanophenolate; phosphoric acid (2-chloro-4-cyano-1-pyridin-1-iumyl) bis(4-methoxyphenyl) ester IUPAC Name: (2-chloro-4-cyanopyridin-1-ium-1-yl) bis(4-methoxyphenyl) phosphate; 3-cyanophenolate Traditional Name: 3-cyanophenolate; phosphoric acid (2-chloro-4-cyano-pyridin-1-ium-1-yl) bis(4-methoxyphenyl) ester Formula: C27H21ClN3O7P MolecularWeight: 565.898301

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)OC)O[N+]3=C(C=C(C=C3)C#N)Cl.C1=CC(=CC(=C1)[O-])C#N

Isomeric SMILES

COC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)OC)O[N+]3=C(C=C(C=C3)C#N)Cl.C1=CC(=CC(=C1)[O-])C#N

InChI

InChI=1S/C20H17ClN2O6P.C7H5NO/c1-25-16-3-7-18(8-4-16)27-30(24,28-19-9-5-17(26-2)6-10-19)29-23-12-11-15(14-22)13-20(23)21;8-5-6-2-1-3-7(9)4-6/h3-13H,1-2H3;1-4,9H/q+1;/p-1