(2S)-1-[2,6-di(propan-2-yl)phenyl]-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazol-1-ium

C24H33N2+ — CID 170060490

About (2S)-1-[2,6-di(propan-2-yl)phenyl]-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazol-1-ium

(2S)-1-[2,6-di(propan-2-yl)phenyl]-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazol-1-ium (PubChem CID 170060490) has the molecular formula C24H33N2+ and a molecular weight of 349.54 g/mol. Its IUPAC name is (2S)-1-[2,6-di(propan-2-yl)phenyl]-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazol-1-ium.

Molecular Properties

• Compound Name: (2S)-1-[2,6-di(propan-2-yl)phenyl]-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazol-1-ium
• PubChem CID: 170060490
• Molecular Formula: C24H33N2+
• Molecular Weight: 349.54 g/mol
• Exact Mass: 349.26
• IUPAC Name: (2S)-1-[2,6-di(propan-2-yl)phenyl]-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazol-1-ium
• SMILES: Cc1ccccc1N1C=C[N+](C)(c2c(C(C)C)cccc2C(C)C)[C@H]1C
• InChI: InChI=1S/C24H33N2/c1-17(2)21-12-10-13-22(18(3)4)24(21)26(7)16-15-25(20(26)6)23-14-9-8-11-19(23)5/h8-18,20H,1-7H3/q+1/t20-,26?/m0/s1
• InChIKey: YQZQPXZJAWUUGQ-DQUNLGLBSA-N
• XLogP: 6.52
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	349.54
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[2,6-di(propan-2-yl)phenyl]-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazol-1-ium (CID 170060490) is (2S)-1-[2,6-di(propan-2-yl)phenyl]-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazol-1-ium.

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

The canonical SMILES for (2S)-1-[2,6-di(propan-2-yl)phenyl]-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazol-1-ium is Cc1ccccc1N1C=C[N+](C)(c2c(C(C)C)cccc2C(C)C)[C@H]1C.

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

The InChIKey is YQZQPXZJAWUUGQ-DQUNLGLBSA-N. The full InChI is InChI=1S/C24H33N2/c1-17(2)21-12-10-13-22(18(3)4)24(21)26(7)16-15-25(20(26)6)23-14-9-8-11-19(23)5/h8-18,20H,1-7H3/q+1/t20-,26?/m0/s1.

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

(2S)-1-[2,6-di(propan-2-yl)phenyl]-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazol-1-ium has a molecular weight of 349.54 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2,6-di(propan-2-yl)phenyl]-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazol-1-ium is sourced from PubChem (CID 170060490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).