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

C31H39N5+2 — CID 153489169

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

2-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium (PubChem CID 153489169) has the molecular formula C31H39N5+2 and a molecular weight of 481.69 g/mol. Its IUPAC name is 2-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium.

Molecular Properties

• Compound Name: 2-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
• PubChem CID: 153489169
• Molecular Formula: C31H39N5+2
• Molecular Weight: 481.69 g/mol
• Exact Mass: 481.32
• IUPAC Name: 2-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc(N3C=CN(C)[C@@H]3C)[n+]2C)[n+](C)c2ccccc21
• InChI: InChI=1S/C31H39N5/c1-21(2)24-13-11-14-25(22(3)4)30(24)36-27-16-10-9-15-26(27)34(8)31(36)28-17-12-18-29(33(28)7)35-20-19-32(6)23(35)5/h9-23H,1-8H3/q+2/t23-/m0/s1
• InChIKey: FHYWUOLIFLWOEZ-QHCPKHFHSA-N
• XLogP: 5.76
• TPSA: 19.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.69
LogP ≤ 5	5.76
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-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium?

The IUPAC name of 2-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium (CID 153489169) is 2-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium.

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

The canonical SMILES for 2-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium is CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc(N3C=CN(C)[C@@H]3C)[n+]2C)[n+](C)c2ccccc21.

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

The InChIKey is FHYWUOLIFLWOEZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H39N5/c1-21(2)24-13-11-14-25(22(3)4)30(24)36-27-16-10-9-15-26(27)34(8)31(36)28-17-12-18-29(33(28)7)35-20-19-32(6)23(35)5/h9-23H,1-8H3/q+2/t23-/m0/s1.

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

2-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium has a molecular weight of 481.69 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium is sourced from PubChem (CID 153489169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).