2-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium

C44H77N2+ — CID 91009492

IUPAC2-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCCCC([C+]1N=CC=N1)C(CCCCCCCCCCCCCC)Cc1ccccc1
InChIInChI=1S/C44H77N2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-33-37-43(44-45-38-39-46-44)42(40-41-34-30-29-31-35-41)36-32-27-25-23-21-16-14-12-10-8-6-4-2/h29-31,34-35,38-39,42-43H,3-28,32-33,36-37,40H2,1-2H3/q+1
InChIKeyKMAJNYZUHVQEIF-UHFFFAOYSA-N
MW634.11 g/mol
LogP14.85
Rot. Bonds34

About 2-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium

2-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium (PubChem CID 91009492) has the molecular formula C44H77N2+ and a molecular weight of 634.11 g/mol. Its IUPAC name is 2-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium.

Molecular Properties

Compound Name2-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium
PubChem CID91009492
Molecular FormulaC44H77N2+
Molecular Weight634.11 g/mol
Exact Mass633.61
IUPAC Name2-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCCCC([C+]1N=CC=N1)C(CCCCCCCCCCCCCC)Cc1ccccc1
InChIInChI=1S/C44H77N2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-33-37-43(44-45-38-39-46-44)42(40-41-34-30-29-31-35-41)36-32-27-25-23-21-16-14-12-10-8-6-4-2/h29-31,34-35,38-39,42-43H,3-28,32-33,36-37,40H2,1-2H3/q+1
InChIKeyKMAJNYZUHVQEIF-UHFFFAOYSA-N
XLogP14.85
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.11
LogP ≤ 514.85
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-(14-benzyldotriacontan-13-yl)imidazol-2-ylium
CID 91503517
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-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium?
The IUPAC name of 2-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium (CID 91009492) is 2-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium.
What is the SMILES notation for 2-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium?
The canonical SMILES for 2-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium is CCCCCCCCCCCCCCCCCCC([C+]1N=CC=N1)C(CCCCCCCCCCCCCC)Cc1ccccc1.
What is the InChIKey of 2-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium?
The InChIKey is KMAJNYZUHVQEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H77N2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-33-37-43(44-45-38-39-46-44)42(40-41-34-30-29-31-35-41)36-32-27-25-23-21-16-14-12-10-8-6-4-2/h29-31,34-35,38-39,42-43H,3-28,32-33,36-37,40H2,1-2H3/q+1.
What are the key properties of 2-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium?
2-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium has a molecular weight of 634.11 g/mol, XLogP of 14.85, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium is sourced from PubChem (CID 91009492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).