1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium

C32H40Cl2N2O2Ru — CID 153084318

About 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium (PubChem CID 153084318) has the molecular formula C32H40Cl2N2O2Ru and a molecular weight of 656.66 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium.

Molecular Properties

• Compound Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium
• PubChem CID: 153084318
• Molecular Formula: C32H40Cl2N2O2Ru
• Molecular Weight: 656.66 g/mol
• Exact Mass: 656.15
• IUPAC Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium
• SMILES: CC(=O)C(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
• InChI: InChI=1S/C21H27N2.C11H12O2.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-8-6-4-5-7-11(8)13-10(3)9(2)12;;;/h9-13H,7-8H2,1-6H3;1,4-7,10H,2-3H3;2*1H;/q-1;;;;+2/p-1
• InChIKey: HHDAESDVKMPSDW-UHFFFAOYSA-M
• XLogP: 7.96
• TPSA: 36.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.66
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium?

The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium (CID 153084318) is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium.

What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium?

The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium is CC(=O)C(C)[OH+]c1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.

What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium?

The InChIKey is HHDAESDVKMPSDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27N2.C11H12O2.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-8-6-4-5-7-11(8)13-10(3)9(2)12;;;/h9-13H,7-8H2,1-6H3;1,4-7,10H,2-3H3;2*1H;/q-1;;;;+2/p-1.

What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium?

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium has a molecular weight of 656.66 g/mol, XLogP of 7.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(3-oxobutan-2-yloxonio)phenyl]methylidene]ruthenium is sourced from PubChem (CID 153084318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).