4-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5-methyl-2H-imidazole-1,3-diium-4-yl]butyl-dicyclopentyl-methylsilane

C43H68N2Si+2 — CID 162267449

About 4-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5-methyl-2H-imidazole-1,3-diium-4-yl]butyl-dicyclopentyl-methylsilane

4-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5-methyl-2H-imidazole-1,3-diium-4-yl]butyl-dicyclopentyl-methylsilane (PubChem CID 162267449) has the molecular formula C43H68N2Si+2 and a molecular weight of 641.12 g/mol. Its IUPAC name is 4-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5-methyl-2H-imidazole-1,3-diium-4-yl]butyl-dicyclopentyl-methylsilane.

Molecular Properties

• Compound Name: 4-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5-methyl-2H-imidazole-1,3-diium-4-yl]butyl-dicyclopentyl-methylsilane
• PubChem CID: 162267449
• Molecular Formula: C43H68N2Si+2
• Molecular Weight: 641.12 g/mol
• Exact Mass: 640.51
• IUPAC Name: 4-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5-methyl-2H-imidazole-1,3-diium-4-yl]butyl-dicyclopentyl-methylsilane
• SMILES: CC1=[N+](c2c(C(C)C)cccc2C(C)C)C[N+](c2c(C(C)C)cccc2C(C)C)=C1CCCC[Si](C)(C1CCCC1)C1CCCC1
• InChI: InChI=1S/C43H68N2Si/c1-30(2)37-23-17-24-38(31(3)4)42(37)44-29-45(43-39(32(5)6)25-18-26-40(43)33(7)8)41(34(44)9)27-15-16-28-46(10,35-19-11-12-20-35)36-21-13-14-22-36/h17-18,23-26,30-33,35-36H,11-16,19-22,27-29H2,1-10H3/q+2
• InChIKey: DKSRDYUFAJDDJK-UHFFFAOYSA-N
• XLogP: 13.18
• TPSA: 6.02 Ų
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.12
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5-methyl-2H-imidazole-1,3-diium-4-yl]butyl-dicyclopentyl-methylsilane?

The IUPAC name of 4-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5-methyl-2H-imidazole-1,3-diium-4-yl]butyl-dicyclopentyl-methylsilane (CID 162267449) is 4-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5-methyl-2H-imidazole-1,3-diium-4-yl]butyl-dicyclopentyl-methylsilane.

What is the SMILES notation for 4-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5-methyl-2H-imidazole-1,3-diium-4-yl]butyl-dicyclopentyl-methylsilane?

The canonical SMILES for 4-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5-methyl-2H-imidazole-1,3-diium-4-yl]butyl-dicyclopentyl-methylsilane is CC1=[N+](c2c(C(C)C)cccc2C(C)C)C[N+](c2c(C(C)C)cccc2C(C)C)=C1CCCC[Si](C)(C1CCCC1)C1CCCC1.

What is the InChIKey of 4-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5-methyl-2H-imidazole-1,3-diium-4-yl]butyl-dicyclopentyl-methylsilane?

The InChIKey is DKSRDYUFAJDDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H68N2Si/c1-30(2)37-23-17-24-38(31(3)4)42(37)44-29-45(43-39(32(5)6)25-18-26-40(43)33(7)8)41(34(44)9)27-15-16-28-46(10,35-19-11-12-20-35)36-21-13-14-22-36/h17-18,23-26,30-33,35-36H,11-16,19-22,27-29H2,1-10H3/q+2.

What are the key properties of 4-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5-methyl-2H-imidazole-1,3-diium-4-yl]butyl-dicyclopentyl-methylsilane?

4-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5-methyl-2H-imidazole-1,3-diium-4-yl]butyl-dicyclopentyl-methylsilane has a molecular weight of 641.12 g/mol, XLogP of 13.18, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5-methyl-2H-imidazole-1,3-diium-4-yl]butyl-dicyclopentyl-methylsilane is sourced from PubChem (CID 162267449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).