[(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride

C24H34Cl2N2O2 — CID 11134185

About [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride

[(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride (PubChem CID 11134185) has the molecular formula C24H34Cl2N2O2 and a molecular weight of 453.45 g/mol. Its IUPAC name is [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride.

Molecular Properties

• Compound Name: [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride
• PubChem CID: 11134185
• Molecular Formula: C24H34Cl2N2O2
• Molecular Weight: 453.45 g/mol
• Exact Mass: 452.20
• IUPAC Name: [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride
• SMILES: C[NH+](C)CC1CC/C(=C\c2ccc(/C=C3\CCC(C[NH+](C)C)C3=O)cc2)C1=O.[Cl-].[Cl-]
• InChI: InChI=1S/C24H32N2O2.2ClH/c1-25(2)15-21-11-9-19(23(21)27)13-17-5-7-18(8-6-17)14-20-10-12-22(24(20)28)16-26(3)4;;/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3;2*1H/b19-13+,20-14+
• InChIKey: NAACNLGSZZFTOZ-HPKCLRQXSA-N
• XLogP: -5.29
• TPSA: 43.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.45
LogP ≤ 5	-5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride?

The IUPAC name of [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride (CID 11134185) is [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride.

What is the SMILES notation for [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride?

The canonical SMILES for [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride is C[NH+](C)CC1CC/C(=C\c2ccc(/C=C3\CCC(C[NH+](C)C)C3=O)cc2)C1=O.[Cl-].[Cl-].

What is the InChIKey of [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride?

The InChIKey is NAACNLGSZZFTOZ-HPKCLRQXSA-N. The full InChI is InChI=1S/C24H32N2O2.2ClH/c1-25(2)15-21-11-9-19(23(21)27)13-17-5-7-18(8-6-17)14-20-10-12-22(24(20)28)16-26(3)4;;/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3;2*1H/b19-13+,20-14+;;.

What are the key properties of [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride?

[(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride has a molecular weight of 453.45 g/mol, XLogP of -5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride is sourced from PubChem (CID 11134185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).