[2,3-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate

C33H35N2O4+ — CID 89398527

About [2,3-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate

[2,3-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate (PubChem CID 89398527) has the molecular formula C33H35N2O4+ and a molecular weight of 523.65 g/mol. Its IUPAC name is [2,3-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate.

Molecular Properties

• Compound Name: [2,3-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate
• PubChem CID: 89398527
• Molecular Formula: C33H35N2O4+
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.26
• IUPAC Name: [2,3-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate
• SMILES: Cc1ccc(C(=O)Cc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)c(C)c2C)cc1
• InChI: InChI=1S/C33H35N2O4/c1-23-6-8-26(9-7-23)31(36)22-28-12-15-32(25(3)24(28)2)39-33(37)27-10-13-30(14-11-27)38-21-20-35-18-16-29(17-19-35)34(4)5/h6-19H,20-22H2,1-5H3/q+1
• InChIKey: PCMBAJGEFZMDJO-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 59.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,3-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate?

The IUPAC name of [2,3-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate (CID 89398527) is [2,3-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate.

What is the SMILES notation for [2,3-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate?

The canonical SMILES for [2,3-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate is Cc1ccc(C(=O)Cc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)c(C)c2C)cc1.

What is the InChIKey of [2,3-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate?

The InChIKey is PCMBAJGEFZMDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N2O4/c1-23-6-8-26(9-7-23)31(36)22-28-12-15-32(25(3)24(28)2)39-33(37)27-10-13-30(14-11-27)38-21-20-35-18-16-29(17-19-35)34(4)5/h6-19H,20-22H2,1-5H3/q+1.

What are the key properties of [2,3-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate?

[2,3-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate has a molecular weight of 523.65 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate is sourced from PubChem (CID 89398527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).