potassium;[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;3-oxoisoindol-1-olate;chloride

C55H48Cl2KN7O8 — CID 162237041

About potassium;[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;3-oxoisoindol-1-olate;chloride

potassium;[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;3-oxoisoindol-1-olate;chloride (PubChem CID 162237041) has the molecular formula C55H48Cl2KN7O8 and a molecular weight of 1045.03 g/mol. Its IUPAC name is potassium;[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;3-oxoisoindol-1-olate;chloride.

Molecular Properties

• Compound Name: potassium;[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;3-oxoisoindol-1-olate;chloride
• PubChem CID: 162237041
• Molecular Formula: C55H48Cl2KN7O8
• Molecular Weight: 1045.03 g/mol
• Exact Mass: 1043.26
• IUPAC Name: potassium;[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;3-oxoisoindol-1-olate;chloride
• SMILES: COc1ccc(Cc2cc(-c3ccccc3OC)ncn2)cc1CN1C(=O)c2ccccc2C1=O.COc1ccc([NH2+]c2cc(-c3ccccc3OC)ncn2)cc1CCl.O=C1N=C([O-])c2ccccc21.[Cl-].[H][H].[K+]
• InChI: InChI=1S/C28H23N3O4.C19H18ClN3O2.C8H5NO2.ClH.K.H2/c1-34-25-12-11-18(13-19(25)16-31-27(32)21-7-3-4-8-22(21)28(31)33)14-20-15-24(30-17-29-20)23-9-5-6-10-26(23)35-2;1-24-17-8-7-14(9-13(17)11-20)23-19-10-16(21-12-22-19)15-5-3-4-6-18(15)25-2;10-7-5-3-1-2-4-6(5)8(11)9-7;;;/h3-13,15,17H,14,16H2,1-2H3;3-10,12H,11H2,1-2H3,(H,21,22,23);1-4H,(H,9,10,11);1H;;1H/q;;;;+1;/p-1
• InChIKey: PQTXTFWSIANABI-UHFFFAOYSA-M
• XLogP: 2.18
• TPSA: 194.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.03
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;3-oxoisoindol-1-olate;chloride?

The IUPAC name of potassium;[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;3-oxoisoindol-1-olate;chloride (CID 162237041) is potassium;[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;3-oxoisoindol-1-olate;chloride.

What is the SMILES notation for potassium;[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;3-oxoisoindol-1-olate;chloride?

The canonical SMILES for potassium;[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;3-oxoisoindol-1-olate;chloride is COc1ccc(Cc2cc(-c3ccccc3OC)ncn2)cc1CN1C(=O)c2ccccc2C1=O.COc1ccc([NH2+]c2cc(-c3ccccc3OC)ncn2)cc1CCl.O=C1N=C([O-])c2ccccc21.[Cl-].[H][H].[K+].

What is the InChIKey of potassium;[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;3-oxoisoindol-1-olate;chloride?

The InChIKey is PQTXTFWSIANABI-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H23N3O4.C19H18ClN3O2.C8H5NO2.ClH.K.H2/c1-34-25-12-11-18(13-19(25)16-31-27(32)21-7-3-4-8-22(21)28(31)33)14-20-15-24(30-17-29-20)23-9-5-6-10-26(23)35-2;1-24-17-8-7-14(9-13(17)11-20)23-19-10-16(21-12-22-19)15-5-3-4-6-18(15)25-2;10-7-5-3-1-2-4-6(5)8(11)9-7;;;/h3-13,15,17H,14,16H2,1-2H3;3-10,12H,11H2,1-2H3,(H,21,22,23);1-4H,(H,9,10,11);1H;;1H/q;;;;+1;/p-1.

What are the key properties of potassium;[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;3-oxoisoindol-1-olate;chloride?

potassium;[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;3-oxoisoindol-1-olate;chloride has a molecular weight of 1045.03 g/mol, XLogP of 2.18, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;2-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;3-oxoisoindol-1-olate;chloride is sourced from PubChem (CID 162237041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).