3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium

C₃₁H₅₃N₂+ — CID 151879177

About 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium

3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium (PubChem CID 151879177) has the molecular formula C₃₁H₅₃N₂+ and a molecular weight of 453.78 g/mol. Its IUPAC name is 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium.

Molecular Properties

• Compound Name: 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium
• PubChem CID: 151879177
• Molecular Formula: C₃₁H₅₃N₂+
• Molecular Weight: 453.78 g/mol
• Exact Mass: 453.42
• IUPAC Name: 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium
• SMILES: CCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CC)[n+]1cc[nH]c1
• InChI: InChI=1S/C31H52N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(27-29-22-19-18-20-23-29)31(4-2)33-26-25-32-28-33/h18-20,22-23,25-26,28,30-31H,3-17,21,24,27H2,1-2H3/p+1
• InChIKey: SOIPDIXUOYQARC-UHFFFAOYSA-O
• XLogP: 9.37
• TPSA: 19.67 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 21
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.78
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium?

The IUPAC name of 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium (CID 151879177) is 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium.

What is the SMILES notation for 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium?

The canonical SMILES for 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CC)[n+]1cc[nH]c1.

What is the InChIKey of 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium?

The InChIKey is SOIPDIXUOYQARC-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H52N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(27-29-22-19-18-20-23-29)31(4-2)33-26-25-32-28-33/h18-20,22-23,25-26,28,30-31H,3-17,21,24,27H2,1-2H3/p+1.

What are the key properties of 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium?

3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium has a molecular weight of 453.78 g/mol, XLogP of 9.37, 21 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium is sourced from PubChem (CID 151879177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151879177 — identifiers, structure, computed properties (public domain)

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