2-(6-benzylhexacosan-7-yl)imidazol-2-ylium

C36H61N2+ — CID 90761555

IUPAC2-(6-benzylhexacosan-7-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCCCCC([C+]1N=CC=N1)C(CCCCC)Cc1ccccc1
InChIInChI=1S/C36H61N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-35(36-37-30-31-38-36)34(28-22-6-4-2)32-33-26-23-21-24-27-33/h21,23-24,26-27,30-31,34-35H,3-20,22,25,28-29,32H2,1-2H3/q+1
InChIKeyYRIYZCNIDSFEJJ-UHFFFAOYSA-N
MW521.90 g/mol
LogP11.73
Rot. Bonds26

About 2-(6-benzylhexacosan-7-yl)imidazol-2-ylium

2-(6-benzylhexacosan-7-yl)imidazol-2-ylium (PubChem CID 90761555) has the molecular formula C36H61N2+ and a molecular weight of 521.90 g/mol. Its IUPAC name is 2-(6-benzylhexacosan-7-yl)imidazol-2-ylium.

Molecular Properties

Compound Name2-(6-benzylhexacosan-7-yl)imidazol-2-ylium
PubChem CID90761555
Molecular FormulaC36H61N2+
Molecular Weight521.90 g/mol
Exact Mass521.48
IUPAC Name2-(6-benzylhexacosan-7-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCCCCC([C+]1N=CC=N1)C(CCCCC)Cc1ccccc1
InChIInChI=1S/C36H61N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-35(36-37-30-31-38-36)34(28-22-6-4-2)32-33-26-23-21-24-27-33/h21,23-24,26-27,30-31,34-35H,3-20,22,25,28-29,32H2,1-2H3/q+1
InChIKeyYRIYZCNIDSFEJJ-UHFFFAOYSA-N
XLogP11.73
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.90
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(6-benzyloctadecan-7-yl)imidazol-2-ylium
CID 90994242
2-(11-benzylhenicosan-10-yl)imidazol-2-ylium
CID 91205852
2-(7-benzylheptadecan-6-yl)imidazol-2-ylium
CID 90732564
2-(13-benzylnonacosan-12-yl)imidazol-2-ylium
CID 91518565
2-(7-benzyloctadecan-6-yl)imidazol-2-ylium
CID 91342043
2-(11-benzyltriacontan-12-yl)imidazol-2-ylium
CID 91456144
2-(13-benzyloctacosan-12-yl)imidazol-2-ylium
CID 91503729
2-(14-benzyltriacontan-13-yl)imidazol-2-ylium
CID 91309935
2-(14-benzyldotriacontan-13-yl)imidazol-2-ylium
CID 91503517
2-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium
CID 91009492
2-(16-benzylpentatriacontan-17-yl)imidazol-2-ylium
CID 91406870
2-(19-benzylhexatriacontan-18-yl)imidazol-2-ylium
CID 91589799

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzylhexacosan-7-yl)imidazol-2-ylium?
The IUPAC name of 2-(6-benzylhexacosan-7-yl)imidazol-2-ylium (CID 90761555) is 2-(6-benzylhexacosan-7-yl)imidazol-2-ylium.
What is the SMILES notation for 2-(6-benzylhexacosan-7-yl)imidazol-2-ylium?
The canonical SMILES for 2-(6-benzylhexacosan-7-yl)imidazol-2-ylium is CCCCCCCCCCCCCCCCCCCC([C+]1N=CC=N1)C(CCCCC)Cc1ccccc1.
What is the InChIKey of 2-(6-benzylhexacosan-7-yl)imidazol-2-ylium?
The InChIKey is YRIYZCNIDSFEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-35(36-37-30-31-38-36)34(28-22-6-4-2)32-33-26-23-21-24-27-33/h21,23-24,26-27,30-31,34-35H,3-20,22,25,28-29,32H2,1-2H3/q+1.
What are the key properties of 2-(6-benzylhexacosan-7-yl)imidazol-2-ylium?
2-(6-benzylhexacosan-7-yl)imidazol-2-ylium has a molecular weight of 521.90 g/mol, XLogP of 11.73, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzylhexacosan-7-yl)imidazol-2-ylium is sourced from PubChem (CID 90761555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).