2-(2-benzyl-1-phenylicosan-3-yl)imidazol-2-ylium

C36H53N2+ — CID 90694425

IUPAC2-(2-benzyl-1-phenylicosan-3-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCCC([C+]1N=CC=N1)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H53N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-35(36-37-28-29-38-36)34(30-32-23-18-16-19-24-32)31-33-25-20-17-21-26-33/h16-21,23-26,28-29,34-35H,2-15,22,27,30-31H2,1H3/q+1
InChIKeyWEKYLLXYWXKPFG-UHFFFAOYSA-N
MW513.83 g/mol
LogP10.61
Rot. Bonds22

About 2-(2-benzyl-1-phenylicosan-3-yl)imidazol-2-ylium

2-(2-benzyl-1-phenylicosan-3-yl)imidazol-2-ylium (PubChem CID 90694425) has the molecular formula C36H53N2+ and a molecular weight of 513.83 g/mol. Its IUPAC name is 2-(2-benzyl-1-phenylicosan-3-yl)imidazol-2-ylium.

Molecular Properties

Compound Name2-(2-benzyl-1-phenylicosan-3-yl)imidazol-2-ylium
PubChem CID90694425
Molecular FormulaC36H53N2+
Molecular Weight513.83 g/mol
Exact Mass513.42
IUPAC Name2-(2-benzyl-1-phenylicosan-3-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCCC([C+]1N=CC=N1)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H53N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-35(36-37-28-29-38-36)34(30-32-23-18-16-19-24-32)31-33-25-20-17-21-26-33/h16-21,23-26,28-29,34-35H,2-15,22,27,30-31H2,1H3/q+1
InChIKeyWEKYLLXYWXKPFG-UHFFFAOYSA-N
XLogP10.61
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.83
LogP ≤ 510.61
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-(2-benzyl-1-phenyldodecan-3-yl)imidazol-2-ylium
CID 90721073
2-(7-benzylheptadecan-6-yl)imidazol-2-ylium
CID 90732564
2-(6-benzylhexacosan-7-yl)imidazol-2-ylium
CID 90761555
2-(6-benzyloctadecan-7-yl)imidazol-2-ylium
CID 90994242
2-(11-benzylhenicosan-10-yl)imidazol-2-ylium
CID 91205852
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-1-phenylicosan-3-yl)imidazol-2-ylium?
The IUPAC name of 2-(2-benzyl-1-phenylicosan-3-yl)imidazol-2-ylium (CID 90694425) is 2-(2-benzyl-1-phenylicosan-3-yl)imidazol-2-ylium.
What is the SMILES notation for 2-(2-benzyl-1-phenylicosan-3-yl)imidazol-2-ylium?
The canonical SMILES for 2-(2-benzyl-1-phenylicosan-3-yl)imidazol-2-ylium is CCCCCCCCCCCCCCCCCC([C+]1N=CC=N1)C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-(2-benzyl-1-phenylicosan-3-yl)imidazol-2-ylium?
The InChIKey is WEKYLLXYWXKPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-35(36-37-28-29-38-36)34(30-32-23-18-16-19-24-32)31-33-25-20-17-21-26-33/h16-21,23-26,28-29,34-35H,2-15,22,27,30-31H2,1H3/q+1.
What are the key properties of 2-(2-benzyl-1-phenylicosan-3-yl)imidazol-2-ylium?
2-(2-benzyl-1-phenylicosan-3-yl)imidazol-2-ylium has a molecular weight of 513.83 g/mol, XLogP of 10.61, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-1-phenylicosan-3-yl)imidazol-2-ylium is sourced from PubChem (CID 90694425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).