4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-1-ium-3-yl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione

C27H29N3O4+2 — CID 4758850

About 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-1-ium-3-yl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione

4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-1-ium-3-yl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4758850) has the molecular formula C27H29N3O4+2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-1-ium-3-yl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-1-ium-3-yl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 4758850
• Molecular Formula: C27H29N3O4+2
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.21
• IUPAC Name: 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-1-ium-3-yl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(C(O)=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc[nH+]c2)ccc1OCC(C)C
• InChI: InChI=1S/C27H27N3O4/c1-17(2)16-34-22-9-8-20(12-18(22)3)25(31)23-24(21-7-5-11-29-14-21)30(27(33)26(23)32)15-19-6-4-10-28-13-19/h4-14,17,24,31H,15-16H2,1-3H3/p+2
• InChIKey: DKIZLBWBNSUYSQ-UHFFFAOYSA-P
• XLogP: 3.28
• TPSA: 95.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-1-ium-3-yl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-1-ium-3-yl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione (CID 4758850) is 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-1-ium-3-yl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-1-ium-3-yl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-1-ium-3-yl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione is Cc1cc(C(O)=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc[nH+]c2)ccc1OCC(C)C.

What is the InChIKey of 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-1-ium-3-yl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is DKIZLBWBNSUYSQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C27H27N3O4/c1-17(2)16-34-22-9-8-20(12-18(22)3)25(31)23-24(21-7-5-11-29-14-21)30(27(33)26(23)32)15-19-6-4-10-28-13-19/h4-14,17,24,31H,15-16H2,1-3H3/p+2.

What are the key properties of 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-1-ium-3-yl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?

4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-1-ium-3-yl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 459.55 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-1-ium-3-yl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4758850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).