1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium

C33H44ClN3O3RuS- — CID 58568239

About 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium (PubChem CID 58568239) has the molecular formula C33H44ClN3O3RuS- and a molecular weight of 699.32 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium.

Molecular Properties

• Compound Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium
• PubChem CID: 58568239
• Molecular Formula: C33H44ClN3O3RuS-
• Molecular Weight: 699.32 g/mol
• Exact Mass: 699.18
• IUPAC Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium
• SMILES: CC(C)Oc1ccc(S(=O)(=O)N(C)C)cc1/C=[Ru]\Cl.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
• InChI: InChI=1S/C21H27N2.C12H17NO3S.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)16-12-7-6-11(8-10(12)3)17(14,15)13(4)5;;/h9-13H,7-8H2,1-6H3;3,6-9H,1-2,4-5H3;1H;/q-1;;;+1/p-1
• InChIKey: ZRDQRDHMEJDVAB-UHFFFAOYSA-M
• XLogP: 7.09
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.32
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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;chloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?

The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium (CID 58568239) is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium.

What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?

The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium is CC(C)Oc1ccc(S(=O)(=O)N(C)C)cc1/C=[Ru]\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;chloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?

The InChIKey is ZRDQRDHMEJDVAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27N2.C12H17NO3S.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)16-12-7-6-11(8-10(12)3)17(14,15)13(4)5;;/h9-13H,7-8H2,1-6H3;3,6-9H,1-2,4-5H3;1H;/q-1;;;+1/p-1.

What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium has a molecular weight of 699.32 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium is sourced from PubChem (CID 58568239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).