1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methylidene]ruthenium

C34H44Cl2N3ORu- — CID 140615592

About 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methylidene]ruthenium

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methylidene]ruthenium (PubChem CID 140615592) has the molecular formula C34H44Cl2N3ORu- and a molecular weight of 682.72 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methylidene]ruthenium.

Molecular Properties

• Compound Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methylidene]ruthenium
• PubChem CID: 140615592
• Molecular Formula: C34H44Cl2N3ORu-
• Molecular Weight: 682.72 g/mol
• Exact Mass: 682.19
• IUPAC Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methylidene]ruthenium
• SMILES: CN1CCC(Oc2ccccc2C=[Ru](Cl)Cl)CC1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
• InChI: InChI=1S/C21H27N2.C13H17NO.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;1-11-5-3-4-6-13(11)15-12-7-9-14(2)10-8-12;;;/h9-13H,7-8H2,1-6H3;1,3-6,12H,7-10H2,2H3;2*1H;/q-1;;;;+2/p-2
• InChIKey: WXBRNOFQKMGSGK-UHFFFAOYSA-L
• XLogP: 8.22
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.72
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methylidene]ruthenium (CID 140615592) is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methylidene]ruthenium.

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

The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methylidene]ruthenium is CN1CCC(Oc2ccccc2C=[Ru](Cl)Cl)CC1.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-(1-methylpiperidin-4-yl)oxyphenyl]methylidene]ruthenium?

The InChIKey is WXBRNOFQKMGSGK-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H27N2.C13H17NO.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;1-11-5-3-4-6-13(11)15-12-7-9-14(2)10-8-12;;;/h9-13H,7-8H2,1-6H3;1,3-6,12H,7-10H2,2H3;2*1H;/q-1;;;;+2/p-2.

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

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methylidene]ruthenium has a molecular weight of 682.72 g/mol, XLogP of 8.22, 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-(1-methylpiperidin-4-yl)oxyphenyl]methylidene]ruthenium is sourced from PubChem (CID 140615592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).