1-[2,6-di(propan-2-yl)phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]-1-(1H-imidazol-3-ium-3-yl)butyl]imidazol-3-ium dichloride

C34H48Cl2N4 — CID 141257291

About 1-[2,6-di(propan-2-yl)phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]-1-(1H-imidazol-3-ium-3-yl)butyl]imidazol-3-ium dichloride

1-[2,6-di(propan-2-yl)phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]-1-(1H-imidazol-3-ium-3-yl)butyl]imidazol-3-ium dichloride (PubChem CID 141257291) has the molecular formula C34H48Cl2N4 and a molecular weight of 583.69 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]-1-(1H-imidazol-3-ium-3-yl)butyl]imidazol-3-ium dichloride.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]-1-(1H-imidazol-3-ium-3-yl)butyl]imidazol-3-ium dichloride
• PubChem CID: 141257291
• Molecular Formula: C34H48Cl2N4
• Molecular Weight: 583.69 g/mol
• Exact Mass: 582.33
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]-1-(1H-imidazol-3-ium-3-yl)butyl]imidazol-3-ium dichloride
• SMILES: CCCC(c1c(C(C)C)cccc1C(C)C)([n+]1cc[nH]c1)[n+]1ccn(-c2c(C(C)C)cccc2C(C)C)c1.[Cl-].[Cl-]
• InChI: InChI=1S/C34H47N4.2ClH/c1-10-17-34(37-19-18-35-22-37,32-28(24(2)3)13-11-14-29(32)25(4)5)38-21-20-36(23-38)33-30(26(6)7)15-12-16-31(33)27(8)9;;/h11-16,18-27H,10,17H2,1-9H3;2*1H/q+1;;/p-1
• InChIKey: PSQHPTNIDCUXOM-UHFFFAOYSA-M
• XLogP: 1.93
• TPSA: 28.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]-1-(1H-imidazol-3-ium-3-yl)butyl]imidazol-3-ium dichloride?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]-1-(1H-imidazol-3-ium-3-yl)butyl]imidazol-3-ium dichloride (CID 141257291) is 1-[2,6-di(propan-2-yl)phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]-1-(1H-imidazol-3-ium-3-yl)butyl]imidazol-3-ium dichloride.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]-1-(1H-imidazol-3-ium-3-yl)butyl]imidazol-3-ium dichloride?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]-1-(1H-imidazol-3-ium-3-yl)butyl]imidazol-3-ium dichloride is CCCC(c1c(C(C)C)cccc1C(C)C)([n+]1cc[nH]c1)[n+]1ccn(-c2c(C(C)C)cccc2C(C)C)c1.[Cl-].[Cl-].

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]-1-(1H-imidazol-3-ium-3-yl)butyl]imidazol-3-ium dichloride?

The InChIKey is PSQHPTNIDCUXOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H47N4.2ClH/c1-10-17-34(37-19-18-35-22-37,32-28(24(2)3)13-11-14-29(32)25(4)5)38-21-20-36(23-38)33-30(26(6)7)15-12-16-31(33)27(8)9;;/h11-16,18-27H,10,17H2,1-9H3;2*1H/q+1;;/p-1.

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]-1-(1H-imidazol-3-ium-3-yl)butyl]imidazol-3-ium dichloride?

1-[2,6-di(propan-2-yl)phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]-1-(1H-imidazol-3-ium-3-yl)butyl]imidazol-3-ium dichloride has a molecular weight of 583.69 g/mol, XLogP of 1.93, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]-1-(1H-imidazol-3-ium-3-yl)butyl]imidazol-3-ium dichloride is sourced from PubChem (CID 141257291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).