(4-azanyl-3-methyl-pyridin-1-ium-1-yl) bis(4-methoxyphenyl) phosphate; 4-cyanophenolate

Systemtic Name: (4-azanyl-3-methyl-pyridin-1-ium-1-yl) bis(4-methoxyphenyl) phosphate; 4-cyanophenolate Openeye Name: (4-amino-3-methyl-pyridin-1-ium-1-yl) bis(4-methoxyphenyl) phosphate; 4-cyanophenolate CAS Name: 4-cyanophenolate; phosphoric acid (4-amino-3-methyl-1-pyridin-1-iumyl) bis(4-methoxyphenyl) ester IUPAC Name: (4-amino-3-methylpyridin-1-ium-1-yl) bis(4-methoxyphenyl) phosphate; 4-cyanophenolate Traditional Name: 4-cyanophenolate; phosphoric acid (4-amino-3-methyl-pyridin-1-ium-1-yl) bis(4-methoxyphenyl) ester Formula: C27H26N3O7P MolecularWeight: 535.485001

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C[N+](=C1)OP(=O)(OC2=CC=C(C=C2)OC)OC3=CC=C(C=C3)OC)N.C1=CC(=CC=C1C#N)[O-]

Isomeric SMILES

CC1=C(C=C[N+](=C1)OP(=O)(OC2=CC=C(C=C2)OC)OC3=CC=C(C=C3)OC)N.C1=CC(=CC=C1C#N)[O-]

InChI

InChI=1S/C20H21N2O6P.C7H5NO/c1-15-14-22(13-12-20(15)21)28-29(23,26-18-8-4-16(24-2)5-9-18)27-19-10-6-17(25-3)7-11-19;8-5-6-1-3-7(9)4-2-6/h4-14,21H,1-3H3;1-4,9H