2-(14-benzyldotriacontan-13-yl)imidazol-2-ylium

C42H73N2+ — CID 91503517

IUPAC2-(14-benzyldotriacontan-13-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCCC)[C+]1N=CC=N1
InChIInChI=1S/C42H73N2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-30-34-40(38-39-32-28-27-29-33-39)41(42-43-36-37-44-42)35-31-26-24-22-14-12-10-8-6-4-2/h27-29,32-33,36-37,40-41H,3-26,30-31,34-35,38H2,1-2H3/q+1
InChIKeyZVBILKYWPZCULI-UHFFFAOYSA-N
MW606.06 g/mol
LogP14.07
Rot. Bonds32

About 2-(14-benzyldotriacontan-13-yl)imidazol-2-ylium

2-(14-benzyldotriacontan-13-yl)imidazol-2-ylium (PubChem CID 91503517) has the molecular formula C42H73N2+ and a molecular weight of 606.06 g/mol. Its IUPAC name is 2-(14-benzyldotriacontan-13-yl)imidazol-2-ylium.

Molecular Properties

Compound Name2-(14-benzyldotriacontan-13-yl)imidazol-2-ylium
PubChem CID91503517
Molecular FormulaC42H73N2+
Molecular Weight606.06 g/mol
Exact Mass605.58
IUPAC Name2-(14-benzyldotriacontan-13-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCCC)[C+]1N=CC=N1
InChIInChI=1S/C42H73N2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-30-34-40(38-39-32-28-27-29-33-39)41(42-43-36-37-44-42)35-31-26-24-22-14-12-10-8-6-4-2/h27-29,32-33,36-37,40-41H,3-26,30-31,34-35,38H2,1-2H3/q+1
InChIKeyZVBILKYWPZCULI-UHFFFAOYSA-N
XLogP14.07
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.06
LogP ≤ 514.07
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-(6-benzylhexacosan-7-yl)imidazol-2-ylium
CID 90761555
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-(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-(14-benzyldotriacontan-13-yl)imidazol-2-ylium?
The IUPAC name of 2-(14-benzyldotriacontan-13-yl)imidazol-2-ylium (CID 91503517) is 2-(14-benzyldotriacontan-13-yl)imidazol-2-ylium.
What is the SMILES notation for 2-(14-benzyldotriacontan-13-yl)imidazol-2-ylium?
The canonical SMILES for 2-(14-benzyldotriacontan-13-yl)imidazol-2-ylium is CCCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCCC)[C+]1N=CC=N1.
What is the InChIKey of 2-(14-benzyldotriacontan-13-yl)imidazol-2-ylium?
The InChIKey is ZVBILKYWPZCULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H73N2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-30-34-40(38-39-32-28-27-29-33-39)41(42-43-36-37-44-42)35-31-26-24-22-14-12-10-8-6-4-2/h27-29,32-33,36-37,40-41H,3-26,30-31,34-35,38H2,1-2H3/q+1.
What are the key properties of 2-(14-benzyldotriacontan-13-yl)imidazol-2-ylium?
2-(14-benzyldotriacontan-13-yl)imidazol-2-ylium has a molecular weight of 606.06 g/mol, XLogP of 14.07, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(14-benzyldotriacontan-13-yl)imidazol-2-ylium is sourced from PubChem (CID 91503517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).