2-(13-benzyloctacosan-12-yl)imidazol-2-ylium

C38H65N2+ — CID 91503729

IUPAC2-(13-benzyloctacosan-12-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCC)[C+]1N=CC=N1
InChIInChI=1S/C38H65N2/c1-3-5-7-9-11-13-14-15-16-18-19-21-26-30-36(34-35-28-24-23-25-29-35)37(38-39-32-33-40-38)31-27-22-20-17-12-10-8-6-4-2/h23-25,28-29,32-33,36-37H,3-22,26-27,30-31,34H2,1-2H3/q+1
InChIKeyKWPKEDQRZKUNHO-UHFFFAOYSA-N
MW549.95 g/mol
LogP12.51
Rot. Bonds28

About 2-(13-benzyloctacosan-12-yl)imidazol-2-ylium

2-(13-benzyloctacosan-12-yl)imidazol-2-ylium (PubChem CID 91503729) has the molecular formula C38H65N2+ and a molecular weight of 549.95 g/mol. Its IUPAC name is 2-(13-benzyloctacosan-12-yl)imidazol-2-ylium.

Molecular Properties

Compound Name2-(13-benzyloctacosan-12-yl)imidazol-2-ylium
PubChem CID91503729
Molecular FormulaC38H65N2+
Molecular Weight549.95 g/mol
Exact Mass549.51
IUPAC Name2-(13-benzyloctacosan-12-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCC)[C+]1N=CC=N1
InChIInChI=1S/C38H65N2/c1-3-5-7-9-11-13-14-15-16-18-19-21-26-30-36(34-35-28-24-23-25-29-35)37(38-39-32-33-40-38)31-27-22-20-17-12-10-8-6-4-2/h23-25,28-29,32-33,36-37H,3-22,26-27,30-31,34H2,1-2H3/q+1
InChIKeyKWPKEDQRZKUNHO-UHFFFAOYSA-N
XLogP12.51
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.95
LogP ≤ 512.51
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-(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-(13-benzyloctacosan-12-yl)imidazol-2-ylium?
The IUPAC name of 2-(13-benzyloctacosan-12-yl)imidazol-2-ylium (CID 91503729) is 2-(13-benzyloctacosan-12-yl)imidazol-2-ylium.
What is the SMILES notation for 2-(13-benzyloctacosan-12-yl)imidazol-2-ylium?
The canonical SMILES for 2-(13-benzyloctacosan-12-yl)imidazol-2-ylium is CCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCC)[C+]1N=CC=N1.
What is the InChIKey of 2-(13-benzyloctacosan-12-yl)imidazol-2-ylium?
The InChIKey is KWPKEDQRZKUNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H65N2/c1-3-5-7-9-11-13-14-15-16-18-19-21-26-30-36(34-35-28-24-23-25-29-35)37(38-39-32-33-40-38)31-27-22-20-17-12-10-8-6-4-2/h23-25,28-29,32-33,36-37H,3-22,26-27,30-31,34H2,1-2H3/q+1.
What are the key properties of 2-(13-benzyloctacosan-12-yl)imidazol-2-ylium?
2-(13-benzyloctacosan-12-yl)imidazol-2-ylium has a molecular weight of 549.95 g/mol, XLogP of 12.51, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-benzyloctacosan-12-yl)imidazol-2-ylium is sourced from PubChem (CID 91503729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).