1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-methyloxonio-5-nitrophenyl)methylidene]ruthenium

C29H35Cl2N3O3Ru — CID 59168580

About 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-methyloxonio-5-nitrophenyl)methylidene]ruthenium

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-methyloxonio-5-nitrophenyl)methylidene]ruthenium (PubChem CID 59168580) has the molecular formula C29H35Cl2N3O3Ru and a molecular weight of 645.59 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-methyloxonio-5-nitrophenyl)methylidene]ruthenium.

Molecular Properties

• Compound Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-methyloxonio-5-nitrophenyl)methylidene]ruthenium
• PubChem CID: 59168580
• Molecular Formula: C29H35Cl2N3O3Ru
• Molecular Weight: 645.59 g/mol
• Exact Mass: 645.11
• IUPAC Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-methyloxonio-5-nitrophenyl)methylidene]ruthenium
• SMILES: C[OH+]c1ccc([N+](=O)[O-])cc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
• InChI: InChI=1S/C21H27N2.C8H7NO3.2ClH.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;1-6-5-7(9(10)11)3-4-8(6)12-2;;;/h9-13H,7-8H2,1-6H3;1,3-5H,2H3;2*1H;/q-1;;;;+2/p-1
• InChIKey: ZCIAPOGLAAACHL-UHFFFAOYSA-M
• XLogP: 7.53
• TPSA: 62.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.59
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-methyloxonio-5-nitrophenyl)methylidene]ruthenium?

The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-methyloxonio-5-nitrophenyl)methylidene]ruthenium (CID 59168580) is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-methyloxonio-5-nitrophenyl)methylidene]ruthenium.

What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-methyloxonio-5-nitrophenyl)methylidene]ruthenium?

The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-methyloxonio-5-nitrophenyl)methylidene]ruthenium is C[OH+]c1ccc([N+](=O)[O-])cc1C=[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-methyloxonio-5-nitrophenyl)methylidene]ruthenium?

The InChIKey is ZCIAPOGLAAACHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27N2.C8H7NO3.2ClH.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;1-6-5-7(9(10)11)3-4-8(6)12-2;;;/h9-13H,7-8H2,1-6H3;1,3-5H,2H3;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-methyloxonio-5-nitrophenyl)methylidene]ruthenium?

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-methyloxonio-5-nitrophenyl)methylidene]ruthenium has a molecular weight of 645.59 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-methyloxonio-5-nitrophenyl)methylidene]ruthenium is sourced from PubChem (CID 59168580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).