1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]imidazol-1-ium chloride

C49H49ClN2 — CID 54577259

About 1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]imidazol-1-ium chloride

1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]imidazol-1-ium chloride (PubChem CID 54577259) has the molecular formula C49H49ClN2 and a molecular weight of 701.40 g/mol. Its IUPAC name is 1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]imidazol-1-ium chloride.

Molecular Properties

• Compound Name: 1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]imidazol-1-ium chloride
• PubChem CID: 54577259
• Molecular Formula: C49H49ClN2
• Molecular Weight: 701.40 g/mol
• Exact Mass: 700.36
• IUPAC Name: 1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]imidazol-1-ium chloride
• SMILES: Cc1cc([C@@H](C)c2ccccc2)c(-n2cc[n+](-c3c([C@@H](C)c4ccccc4)cc(C)cc3[C@@H](C)c3ccccc3)c2)c([C@@H](C)c2ccccc2)c1.[Cl-]
• InChI: InChI=1S/C49H49N2.ClH/c1-34-29-44(36(3)40-19-11-7-12-20-40)48(45(30-34)37(4)41-21-13-8-14-22-41)50-27-28-51(33-50)49-46(38(5)42-23-15-9-16-24-42)31-35(2)32-47(49)39(6)43-25-17-10-18-26-43;/h7-33,36-39H,1-6H3;1H/q+1;/p-1/t36-,37-,38-,39-;/m0./s1
• InChIKey: BDTBYZMZPGQUSA-WCSBEQOWSA-M
• XLogP: 8.98
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.40
LogP ≤ 5	8.98
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 1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]imidazol-1-ium chloride?

The IUPAC name of 1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]imidazol-1-ium chloride (CID 54577259) is 1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]imidazol-1-ium chloride.

What is the SMILES notation for 1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]imidazol-1-ium chloride?

The canonical SMILES for 1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]imidazol-1-ium chloride is Cc1cc([C@@H](C)c2ccccc2)c(-n2cc[n+](-c3c([C@@H](C)c4ccccc4)cc(C)cc3[C@@H](C)c3ccccc3)c2)c([C@@H](C)c2ccccc2)c1.[Cl-].

What is the InChIKey of 1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]imidazol-1-ium chloride?

The InChIKey is BDTBYZMZPGQUSA-WCSBEQOWSA-M. The full InChI is InChI=1S/C49H49N2.ClH/c1-34-29-44(36(3)40-19-11-7-12-20-40)48(45(30-34)37(4)41-21-13-8-14-22-41)50-27-28-51(33-50)49-46(38(5)42-23-15-9-16-24-42)31-35(2)32-47(49)39(6)43-25-17-10-18-26-43;/h7-33,36-39H,1-6H3;1H/q+1;/p-1/t36-,37-,38-,39-;/m0./s1.

What are the key properties of 1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]imidazol-1-ium chloride?

1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]imidazol-1-ium chloride has a molecular weight of 701.40 g/mol, XLogP of 8.98, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]imidazol-1-ium chloride is sourced from PubChem (CID 54577259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).