2-(19-benzylhexatriacontan-18-yl)imidazol-2-ylium

C46H81N2+ — CID 91589799

IUPAC2-(19-benzylhexatriacontan-18-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCCCCCCCC)[C+]1N=CC=N1
InChIInChI=1S/C46H81N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-44(42-43-36-32-31-33-37-43)45(46-47-40-41-48-46)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36-37,40-41,44-45H,3-30,34-35,38-39,42H2,1-2H3/q+1
InChIKeyKKEPHMUPELHWCB-UHFFFAOYSA-N
MW662.17 g/mol
LogP15.63
Rot. Bonds36

About 2-(19-benzylhexatriacontan-18-yl)imidazol-2-ylium

2-(19-benzylhexatriacontan-18-yl)imidazol-2-ylium (PubChem CID 91589799) has the molecular formula C46H81N2+ and a molecular weight of 662.17 g/mol. Its IUPAC name is 2-(19-benzylhexatriacontan-18-yl)imidazol-2-ylium.

Molecular Properties

Compound Name2-(19-benzylhexatriacontan-18-yl)imidazol-2-ylium
PubChem CID91589799
Molecular FormulaC46H81N2+
Molecular Weight662.17 g/mol
Exact Mass661.64
IUPAC Name2-(19-benzylhexatriacontan-18-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCCCCCCCC)[C+]1N=CC=N1
InChIInChI=1S/C46H81N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-44(42-43-36-32-31-33-37-43)45(46-47-40-41-48-46)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36-37,40-41,44-45H,3-30,34-35,38-39,42H2,1-2H3/q+1
InChIKeyKKEPHMUPELHWCB-UHFFFAOYSA-N
XLogP15.63
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.17
LogP ≤ 515.63
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-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium
CID 91009492
2-(16-benzylpentatriacontan-17-yl)imidazol-2-ylium
CID 91406870

Frequently Asked Questions

What is the IUPAC name of 2-(19-benzylhexatriacontan-18-yl)imidazol-2-ylium?
The IUPAC name of 2-(19-benzylhexatriacontan-18-yl)imidazol-2-ylium (CID 91589799) is 2-(19-benzylhexatriacontan-18-yl)imidazol-2-ylium.
What is the SMILES notation for 2-(19-benzylhexatriacontan-18-yl)imidazol-2-ylium?
The canonical SMILES for 2-(19-benzylhexatriacontan-18-yl)imidazol-2-ylium is CCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCCCCCCCC)[C+]1N=CC=N1.
What is the InChIKey of 2-(19-benzylhexatriacontan-18-yl)imidazol-2-ylium?
The InChIKey is KKEPHMUPELHWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H81N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-44(42-43-36-32-31-33-37-43)45(46-47-40-41-48-46)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36-37,40-41,44-45H,3-30,34-35,38-39,42H2,1-2H3/q+1.
What are the key properties of 2-(19-benzylhexatriacontan-18-yl)imidazol-2-ylium?
2-(19-benzylhexatriacontan-18-yl)imidazol-2-ylium has a molecular weight of 662.17 g/mol, XLogP of 15.63, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(19-benzylhexatriacontan-18-yl)imidazol-2-ylium is sourced from PubChem (CID 91589799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).