2-[(1S)-1,2-bis(4-methylphenyl)ethyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium bromide

C43H53BrN2 — CID 139191294

About 2-[(1S)-1,2-bis(4-methylphenyl)ethyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium bromide

2-[(1S)-1,2-bis(4-methylphenyl)ethyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium bromide (PubChem CID 139191294) has the molecular formula C43H53BrN2 and a molecular weight of 677.82 g/mol. Its IUPAC name is 2-[(1S)-1,2-bis(4-methylphenyl)ethyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium bromide.

Molecular Properties

• Compound Name: 2-[(1S)-1,2-bis(4-methylphenyl)ethyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium bromide
• PubChem CID: 139191294
• Molecular Formula: C43H53BrN2
• Molecular Weight: 677.82 g/mol
• Exact Mass: 676.34
• IUPAC Name: 2-[(1S)-1,2-bis(4-methylphenyl)ethyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium bromide
• SMILES: Cc1ccc(C[C@@H](c2ccc(C)cc2)c2n(-c3c(C(C)C)cccc3C(C)C)cc[n+]2-c2c(C(C)C)cccc2C(C)C)cc1.[Br-]
• InChI: InChI=1S/C43H53N2.BrH/c1-28(2)36-13-11-14-37(29(3)4)41(36)44-25-26-45(42-38(30(5)6)15-12-16-39(42)31(7)8)43(44)40(35-23-19-33(10)20-24-35)27-34-21-17-32(9)18-22-34;/h11-26,28-31,40H,27H2,1-10H3;1H/q+1;/p-1/t40-;/m0./s1
• InChIKey: ZZCFVZHBYNIQDN-LMDYQTDMSA-M
• XLogP: 8.24
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.82
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
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 2-[(1S)-1,2-bis(4-methylphenyl)ethyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium bromide?

The IUPAC name of 2-[(1S)-1,2-bis(4-methylphenyl)ethyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium bromide (CID 139191294) is 2-[(1S)-1,2-bis(4-methylphenyl)ethyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium bromide.

What is the SMILES notation for 2-[(1S)-1,2-bis(4-methylphenyl)ethyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium bromide?

The canonical SMILES for 2-[(1S)-1,2-bis(4-methylphenyl)ethyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium bromide is Cc1ccc(C[C@@H](c2ccc(C)cc2)c2n(-c3c(C(C)C)cccc3C(C)C)cc[n+]2-c2c(C(C)C)cccc2C(C)C)cc1.[Br-].

What is the InChIKey of 2-[(1S)-1,2-bis(4-methylphenyl)ethyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium bromide?

The InChIKey is ZZCFVZHBYNIQDN-LMDYQTDMSA-M. The full InChI is InChI=1S/C43H53N2.BrH/c1-28(2)36-13-11-14-37(29(3)4)41(36)44-25-26-45(42-38(30(5)6)15-12-16-39(42)31(7)8)43(44)40(35-23-19-33(10)20-24-35)27-34-21-17-32(9)18-22-34;/h11-26,28-31,40H,27H2,1-10H3;1H/q+1;/p-1/t40-;/m0./s1.

What are the key properties of 2-[(1S)-1,2-bis(4-methylphenyl)ethyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium bromide?

2-[(1S)-1,2-bis(4-methylphenyl)ethyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium bromide has a molecular weight of 677.82 g/mol, XLogP of 8.24, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1,2-bis(4-methylphenyl)ethyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium bromide is sourced from PubChem (CID 139191294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).