4-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]methyl]-1-ethyl-1-methylpiperazin-1-ium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;iodide

C39H56Cl2IN4ORu- — CID 157075955

About 4-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]methyl]-1-ethyl-1-methylpiperazin-1-ium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;iodide

4-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]methyl]-1-ethyl-1-methylpiperazin-1-ium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;iodide (PubChem CID 157075955) has the molecular formula C39H56Cl2IN4ORu- and a molecular weight of 895.78 g/mol. Its IUPAC name is 4-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]methyl]-1-ethyl-1-methylpiperazin-1-ium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;iodide.

Molecular Properties

• Compound Name: 4-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]methyl]-1-ethyl-1-methylpiperazin-1-ium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;iodide
• PubChem CID: 157075955
• Molecular Formula: C39H56Cl2IN4ORu-
• Molecular Weight: 895.78 g/mol
• Exact Mass: 895.19
• IUPAC Name: 4-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]methyl]-1-ethyl-1-methylpiperazin-1-ium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;iodide
• SMILES: CC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC[N+]1(C)CCN(CC2CN(c3c(C)cc(C)cc3C)[CH-]N2c2c(C)cc(C)cc2C)CC1.[I-]
• InChI: InChI=1S/C29H44N4.C10H12O.2ClH.HI.Ru/c1-9-33(8)12-10-30(11-13-33)18-27-19-31(28-23(4)14-21(2)15-24(28)5)20-32(27)29-25(6)16-22(3)17-26(29)7;1-8(2)11-10-7-5-4-6-9(10)3;;;;/h14-17,20,27H,9-13,18-19H2,1-8H3;3-8H,1-2H3;3*1H;/q;;;;;+2/p-3
• InChIKey: YCWQOUUNVMRXCF-UHFFFAOYSA-K
• XLogP: 5.69
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.78
LogP ≤ 5	5.69
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]methyl]-1-ethyl-1-methylpiperazin-1-ium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;iodide?

The IUPAC name of 4-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]methyl]-1-ethyl-1-methylpiperazin-1-ium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;iodide (CID 157075955) is 4-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]methyl]-1-ethyl-1-methylpiperazin-1-ium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;iodide.

What is the SMILES notation for 4-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]methyl]-1-ethyl-1-methylpiperazin-1-ium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;iodide?

The canonical SMILES for 4-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]methyl]-1-ethyl-1-methylpiperazin-1-ium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;iodide is CC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC[N+]1(C)CCN(CC2CN(c3c(C)cc(C)cc3C)[CH-]N2c2c(C)cc(C)cc2C)CC1.[I-].

What is the InChIKey of 4-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]methyl]-1-ethyl-1-methylpiperazin-1-ium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;iodide?

The InChIKey is YCWQOUUNVMRXCF-UHFFFAOYSA-K. The full InChI is InChI=1S/C29H44N4.C10H12O.2ClH.HI.Ru/c1-9-33(8)12-10-30(11-13-33)18-27-19-31(28-23(4)14-21(2)15-24(28)5)20-32(27)29-25(6)16-22(3)17-26(29)7;1-8(2)11-10-7-5-4-6-9(10)3;;;;/h14-17,20,27H,9-13,18-19H2,1-8H3;3-8H,1-2H3;3*1H;/q;;;;;+2/p-3.

What are the key properties of 4-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]methyl]-1-ethyl-1-methylpiperazin-1-ium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;iodide?

4-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]methyl]-1-ethyl-1-methylpiperazin-1-ium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;iodide has a molecular weight of 895.78 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-id-4-yl]methyl]-1-ethyl-1-methylpiperazin-1-ium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;iodide is sourced from PubChem (CID 157075955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).