1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;(5-chloro-2-propan-2-yloxyphenyl)methylideneruthenium(1+);hydrochloride

C31H39Cl2N2ORu — CID 87271161

About 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;(5-chloro-2-propan-2-yloxyphenyl)methylideneruthenium(1+);hydrochloride

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;(5-chloro-2-propan-2-yloxyphenyl)methylideneruthenium(1+);hydrochloride (PubChem CID 87271161) has the molecular formula C31H39Cl2N2ORu and a molecular weight of 627.64 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;(5-chloro-2-propan-2-yloxyphenyl)methylideneruthenium(1+);hydrochloride.

Molecular Properties

• Compound Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;(5-chloro-2-propan-2-yloxyphenyl)methylideneruthenium(1+);hydrochloride
• PubChem CID: 87271161
• Molecular Formula: C31H39Cl2N2ORu
• Molecular Weight: 627.64 g/mol
• Exact Mass: 627.15
• IUPAC Name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;(5-chloro-2-propan-2-yloxyphenyl)methylideneruthenium(1+);hydrochloride
• SMILES: CC(C)Oc1ccc(Cl)cc1C=[Ru+].Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl
• InChI: InChI=1S/C21H27N2.C10H11ClO.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;1-7(2)12-10-5-4-9(11)6-8(10)3;;/h9-13H,7-8H2,1-6H3;3-7H,1-2H3;1H;/q-1;;;+1
• InChIKey: VGFZGZAWGOKQQL-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.64
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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;(5-chloro-2-propan-2-yloxyphenyl)methylideneruthenium(1+);hydrochloride?

The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;(5-chloro-2-propan-2-yloxyphenyl)methylideneruthenium(1+);hydrochloride (CID 87271161) is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;(5-chloro-2-propan-2-yloxyphenyl)methylideneruthenium(1+);hydrochloride.

What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;(5-chloro-2-propan-2-yloxyphenyl)methylideneruthenium(1+);hydrochloride?

The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;(5-chloro-2-propan-2-yloxyphenyl)methylideneruthenium(1+);hydrochloride is CC(C)Oc1ccc(Cl)cc1C=[Ru+].Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl.

What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;(5-chloro-2-propan-2-yloxyphenyl)methylideneruthenium(1+);hydrochloride?

The InChIKey is VGFZGZAWGOKQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2.C10H11ClO.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;1-7(2)12-10-5-4-9(11)6-8(10)3;;/h9-13H,7-8H2,1-6H3;3-7H,1-2H3;1H;/q-1;;;+1.

What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;(5-chloro-2-propan-2-yloxyphenyl)methylideneruthenium(1+);hydrochloride?

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;(5-chloro-2-propan-2-yloxyphenyl)methylideneruthenium(1+);hydrochloride has a molecular weight of 627.64 g/mol, XLogP of 8.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;(5-chloro-2-propan-2-yloxyphenyl)methylideneruthenium(1+);hydrochloride is sourced from PubChem (CID 87271161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).