2-(11-benzylhenicosan-10-yl)imidazol-2-ylium

C31H51N2+ — CID 91205852

IUPAC2-(11-benzylhenicosan-10-yl)imidazol-2-ylium
SMILESCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCC)[C+]1N=CC=N1
InChIInChI=1S/C31H51N2/c1-3-5-7-9-11-13-14-19-23-29(27-28-21-17-16-18-22-28)30(31-32-25-26-33-31)24-20-15-12-10-8-6-4-2/h16-18,21-22,25-26,29-30H,3-15,19-20,23-24,27H2,1-2H3/q+1
InChIKeyHRRNZNSTEHWZLO-UHFFFAOYSA-N
MW451.76 g/mol
LogP9.78
Rot. Bonds21

About 2-(11-benzylhenicosan-10-yl)imidazol-2-ylium

2-(11-benzylhenicosan-10-yl)imidazol-2-ylium (PubChem CID 91205852) has the molecular formula C31H51N2+ and a molecular weight of 451.76 g/mol. Its IUPAC name is 2-(11-benzylhenicosan-10-yl)imidazol-2-ylium.

Molecular Properties

Compound Name2-(11-benzylhenicosan-10-yl)imidazol-2-ylium
PubChem CID91205852
Molecular FormulaC31H51N2+
Molecular Weight451.76 g/mol
Exact Mass451.40
IUPAC Name2-(11-benzylhenicosan-10-yl)imidazol-2-ylium
SMILESCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCC)[C+]1N=CC=N1
InChIInChI=1S/C31H51N2/c1-3-5-7-9-11-13-14-19-23-29(27-28-21-17-16-18-22-28)30(31-32-25-26-33-31)24-20-15-12-10-8-6-4-2/h16-18,21-22,25-26,29-30H,3-15,19-20,23-24,27H2,1-2H3/q+1
InChIKeyHRRNZNSTEHWZLO-UHFFFAOYSA-N
XLogP9.78
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.76
LogP ≤ 59.78
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-(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-(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-(11-benzylhenicosan-10-yl)imidazol-2-ylium?
The IUPAC name of 2-(11-benzylhenicosan-10-yl)imidazol-2-ylium (CID 91205852) is 2-(11-benzylhenicosan-10-yl)imidazol-2-ylium.
What is the SMILES notation for 2-(11-benzylhenicosan-10-yl)imidazol-2-ylium?
The canonical SMILES for 2-(11-benzylhenicosan-10-yl)imidazol-2-ylium is CCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCC)[C+]1N=CC=N1.
What is the InChIKey of 2-(11-benzylhenicosan-10-yl)imidazol-2-ylium?
The InChIKey is HRRNZNSTEHWZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N2/c1-3-5-7-9-11-13-14-19-23-29(27-28-21-17-16-18-22-28)30(31-32-25-26-33-31)24-20-15-12-10-8-6-4-2/h16-18,21-22,25-26,29-30H,3-15,19-20,23-24,27H2,1-2H3/q+1.
What are the key properties of 2-(11-benzylhenicosan-10-yl)imidazol-2-ylium?
2-(11-benzylhenicosan-10-yl)imidazol-2-ylium has a molecular weight of 451.76 g/mol, XLogP of 9.78, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-benzylhenicosan-10-yl)imidazol-2-ylium is sourced from PubChem (CID 91205852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).