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

C27H37N5+2 — CID 152918813

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

2-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium (PubChem CID 152918813) has the molecular formula C27H37N5+2 and a molecular weight of 431.63 g/mol. Its IUPAC name is 2-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium
• PubChem CID: 152918813
• Molecular Formula: C27H37N5+2
• Molecular Weight: 431.63 g/mol
• Exact Mass: 431.30
• IUPAC Name: 2-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1-c1cccc(N2C=CN(C)[C@@H]2C)[n+]1C
• InChI: InChI=1S/C27H37N5/c1-19(2)22-11-9-12-23(20(3)4)26(22)32-18-16-29(7)27(32)24-13-10-14-25(30(24)8)31-17-15-28(6)21(31)5/h9-21H,1-8H3/q+2/t21-/m0/s1
• InChIKey: AZIGZHURTSUQCF-NRFANRHFSA-N
• XLogP: 4.61
• TPSA: 19.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.63
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium (CID 152918813) is 2-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium.

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

The canonical SMILES for 2-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium is CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1-c1cccc(N2C=CN(C)[C@@H]2C)[n+]1C.

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

The InChIKey is AZIGZHURTSUQCF-NRFANRHFSA-N. The full InChI is InChI=1S/C27H37N5/c1-19(2)22-11-9-12-23(20(3)4)26(22)32-18-16-29(7)27(32)24-13-10-14-25(30(24)8)31-17-15-28(6)21(31)5/h9-21H,1-8H3/q+2/t21-/m0/s1.

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

2-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium has a molecular weight of 431.63 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 152918813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).