1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;carbanide;chloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium

C33H44ClN2ORu-2 — CID 59685243

About 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;carbanide;chloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;carbanide;chloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium (PubChem CID 59685243) has the molecular formula C33H44ClN2ORu-2 and a molecular weight of 621.25 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;carbanide;chloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium.

Molecular Properties

• Compound Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;carbanide;chloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium
• PubChem CID: 59685243
• Molecular Formula: C33H44ClN2ORu-2
• Molecular Weight: 621.25 g/mol
• Exact Mass: 621.22
• IUPAC Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;carbanide;chloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium
• SMILES: Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.[CH2-][O+](c1ccccc1/C=[Ru]/Cl)C(C)C.[CH3-]
• InChI: InChI=1S/C21H27N2.C11H14O.CH3.ClH.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;1-9(2)12(4)11-8-6-5-7-10(11)3;;;/h9-13H,7-8H2,1-6H3;3,5-9H,4H2,1-2H3;1H3;1H;/q-1;;-1;;+1/p-1
• InChIKey: UXQXAPXMFMXOGE-UHFFFAOYSA-M
• XLogP: 8.97
• TPSA: 9.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.25
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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;carbanide;chloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium?

The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;carbanide;chloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium (CID 59685243) is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;carbanide;chloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium.

What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;carbanide;chloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium?

The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;carbanide;chloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium is Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.[CH2-][O+](c1ccccc1/C=[Ru]/Cl)C(C)C.[CH3-].

What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;carbanide;chloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium?

The InChIKey is UXQXAPXMFMXOGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27N2.C11H14O.CH3.ClH.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;1-9(2)12(4)11-8-6-5-7-10(11)3;;;/h9-13H,7-8H2,1-6H3;3,5-9H,4H2,1-2H3;1H3;1H;/q-1;;-1;;+1/p-1.

What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;carbanide;chloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium?

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;carbanide;chloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium has a molecular weight of 621.25 g/mol, XLogP of 8.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;carbanide;chloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium is sourced from PubChem (CID 59685243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).