[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-10-methylacridin-10-ium-9-carboxylate

C36H29N2O7+ — CID 18683368

About [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-10-methylacridin-10-ium-9-carboxylate

[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-10-methylacridin-10-ium-9-carboxylate (PubChem CID 18683368) has the molecular formula C36H29N2O7+ and a molecular weight of 601.64 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-10-methylacridin-10-ium-9-carboxylate.

Molecular Properties

• Compound Name: [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-10-methylacridin-10-ium-9-carboxylate
• PubChem CID: 18683368
• Molecular Formula: C36H29N2O7+
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.20
• IUPAC Name: [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-10-methylacridin-10-ium-9-carboxylate
• SMILES: Cc1cc(C(=O)ON2C(=O)CCC2=O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccc(/C=C/c3ccc(O)cc3)cc12
• InChI: InChI=1S/C36H28N2O7/c1-21-18-25(35(42)45-38-31(40)16-17-32(38)41)19-22(2)34(21)44-36(43)33-27-6-4-5-7-29(27)37(3)30-15-12-24(20-28(30)33)9-8-23-10-13-26(39)14-11-23/h4-15,18-20H,16-17H2,1-3H3/p+1
• InChIKey: JIFKDXRZBVINKG-UHFFFAOYSA-O
• XLogP: 5.75
• TPSA: 114.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-10-methylacridin-10-ium-9-carboxylate?

The IUPAC name of [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-10-methylacridin-10-ium-9-carboxylate (CID 18683368) is [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-10-methylacridin-10-ium-9-carboxylate.

What is the SMILES notation for [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-10-methylacridin-10-ium-9-carboxylate?

The canonical SMILES for [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-10-methylacridin-10-ium-9-carboxylate is Cc1cc(C(=O)ON2C(=O)CCC2=O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccc(/C=C/c3ccc(O)cc3)cc12.

What is the InChIKey of [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-10-methylacridin-10-ium-9-carboxylate?

The InChIKey is JIFKDXRZBVINKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H28N2O7/c1-21-18-25(35(42)45-38-31(40)16-17-32(38)41)19-22(2)34(21)44-36(43)33-27-6-4-5-7-29(27)37(3)30-15-12-24(20-28(30)33)9-8-23-10-13-26(39)14-11-23/h4-15,18-20H,16-17H2,1-3H3/p+1.

What are the key properties of [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-10-methylacridin-10-ium-9-carboxylate?

[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-10-methylacridin-10-ium-9-carboxylate has a molecular weight of 601.64 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-10-methylacridin-10-ium-9-carboxylate is sourced from PubChem (CID 18683368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).