4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium bromide

C51H53BrN2 — CID 155316521

About 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium bromide

4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium bromide (PubChem CID 155316521) has the molecular formula C51H53BrN2 and a molecular weight of 773.90 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium bromide.

Molecular Properties

• Compound Name: 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium bromide
• PubChem CID: 155316521
• Molecular Formula: C51H53BrN2
• Molecular Weight: 773.90 g/mol
• Exact Mass: 772.34
• IUPAC Name: 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium bromide
• SMILES: Cc1cc([C@H](C)c2ccccc2)c(-n2c[n+](-c3c([C@H](C)c4ccccc4)cc(C)cc3[C@H](C)c3ccccc3)c(C)c2C)c([C@H](C)c2ccccc2)c1.[Br-]
• InChI: InChI=1S/C51H53N2.BrH/c1-34-29-46(36(3)42-21-13-9-14-22-42)50(47(30-34)37(4)43-23-15-10-16-24-43)52-33-53(41(8)40(52)7)51-48(38(5)44-25-17-11-18-26-44)31-35(2)32-49(51)39(6)45-27-19-12-20-28-45;/h9-33,36-39H,1-8H3;1H/q+1;/p-1/t36-,37-,38-,39-;/m1./s1
• InChIKey: IWGBUJLWSAMHLE-YHCUFLTPSA-M
• XLogP: 9.60
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.90
LogP ≤ 5	9.60
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 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium bromide?

The IUPAC name of 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium bromide (CID 155316521) is 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium bromide.

What is the SMILES notation for 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium bromide?

The canonical SMILES for 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium bromide is Cc1cc([C@H](C)c2ccccc2)c(-n2c[n+](-c3c([C@H](C)c4ccccc4)cc(C)cc3[C@H](C)c3ccccc3)c(C)c2C)c([C@H](C)c2ccccc2)c1.[Br-].

What is the InChIKey of 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium bromide?

The InChIKey is IWGBUJLWSAMHLE-YHCUFLTPSA-M. The full InChI is InChI=1S/C51H53N2.BrH/c1-34-29-46(36(3)42-21-13-9-14-22-42)50(47(30-34)37(4)43-23-15-10-16-24-43)52-33-53(41(8)40(52)7)51-48(38(5)44-25-17-11-18-26-44)31-35(2)32-49(51)39(6)45-27-19-12-20-28-45;/h9-33,36-39H,1-8H3;1H/q+1;/p-1/t36-,37-,38-,39-;/m1./s1.

What are the key properties of 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium bromide?

4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium bromide has a molecular weight of 773.90 g/mol, XLogP of 9.60, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium bromide is sourced from PubChem (CID 155316521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).