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

C39H67N2+ — CID 91518565

IUPAC2-(13-benzylnonacosan-12-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCC)[C+]1N=CC=N1
InChIInChI=1S/C39H67N2/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-27-31-37(35-36-29-25-24-26-30-36)38(39-40-33-34-41-39)32-28-23-21-18-12-10-8-6-4-2/h24-26,29-30,33-34,37-38H,3-23,27-28,31-32,35H2,1-2H3/q+1
InChIKeyISRUTVGSGFIQGQ-UHFFFAOYSA-N
MW563.98 g/mol
LogP12.90
Rot. Bonds29

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

2-(13-benzylnonacosan-12-yl)imidazol-2-ylium (PubChem CID 91518565) has the molecular formula C39H67N2+ and a molecular weight of 563.98 g/mol. Its IUPAC name is 2-(13-benzylnonacosan-12-yl)imidazol-2-ylium.

Molecular Properties

Compound Name2-(13-benzylnonacosan-12-yl)imidazol-2-ylium
PubChem CID91518565
Molecular FormulaC39H67N2+
Molecular Weight563.98 g/mol
Exact Mass563.53
IUPAC Name2-(13-benzylnonacosan-12-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCC)[C+]1N=CC=N1
InChIInChI=1S/C39H67N2/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-27-31-37(35-36-29-25-24-26-30-36)38(39-40-33-34-41-39)32-28-23-21-18-12-10-8-6-4-2/h24-26,29-30,33-34,37-38H,3-23,27-28,31-32,35H2,1-2H3/q+1
InChIKeyISRUTVGSGFIQGQ-UHFFFAOYSA-N
XLogP12.90
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.98
LogP ≤ 512.90
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'}

Analyze 2-(13-benzylnonacosan-12-yl)imidazol-2-ylium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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-(13-benzylnonacosan-12-yl)imidazol-2-ylium?
The IUPAC name of 2-(13-benzylnonacosan-12-yl)imidazol-2-ylium (CID 91518565) is 2-(13-benzylnonacosan-12-yl)imidazol-2-ylium.
What is the SMILES notation for 2-(13-benzylnonacosan-12-yl)imidazol-2-ylium?
The canonical SMILES for 2-(13-benzylnonacosan-12-yl)imidazol-2-ylium is CCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCC)[C+]1N=CC=N1.
What is the InChIKey of 2-(13-benzylnonacosan-12-yl)imidazol-2-ylium?
The InChIKey is ISRUTVGSGFIQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H67N2/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-27-31-37(35-36-29-25-24-26-30-36)38(39-40-33-34-41-39)32-28-23-21-18-12-10-8-6-4-2/h24-26,29-30,33-34,37-38H,3-23,27-28,31-32,35H2,1-2H3/q+1.
What are the key properties of 2-(13-benzylnonacosan-12-yl)imidazol-2-ylium?
2-(13-benzylnonacosan-12-yl)imidazol-2-ylium has a molecular weight of 563.98 g/mol, XLogP of 12.90, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-benzylnonacosan-12-yl)imidazol-2-ylium is sourced from PubChem (CID 91518565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).