2-(4-benzyldodecan-3-yl)imidazol-2-ylium

C22H33N2+ — CID 91576808

IUPAC2-(4-benzyldodecan-3-yl)imidazol-2-ylium
SMILESCCCCCCCCC(Cc1ccccc1)C(CC)[C+]1N=CC=N1
InChIInChI=1S/C22H33N2/c1-3-5-6-7-8-12-15-20(18-19-13-10-9-11-14-19)21(4-2)22-23-16-17-24-22/h9-11,13-14,16-17,20-21H,3-8,12,15,18H2,1-2H3/q+1
InChIKeyNDDGEFMPQUGLPW-UHFFFAOYSA-N
MW325.52 g/mol
LogP6.27
Rot. Bonds12

About 2-(4-benzyldodecan-3-yl)imidazol-2-ylium

2-(4-benzyldodecan-3-yl)imidazol-2-ylium (PubChem CID 91576808) has the molecular formula C22H33N2+ and a molecular weight of 325.52 g/mol. Its IUPAC name is 2-(4-benzyldodecan-3-yl)imidazol-2-ylium.

Molecular Properties

Compound Name2-(4-benzyldodecan-3-yl)imidazol-2-ylium
PubChem CID91576808
Molecular FormulaC22H33N2+
Molecular Weight325.52 g/mol
Exact Mass325.26
IUPAC Name2-(4-benzyldodecan-3-yl)imidazol-2-ylium
SMILESCCCCCCCCC(Cc1ccccc1)C(CC)[C+]1N=CC=N1
InChIInChI=1S/C22H33N2/c1-3-5-6-7-8-12-15-20(18-19-13-10-9-11-14-19)21(4-2)22-23-16-17-24-22/h9-11,13-14,16-17,20-21H,3-8,12,15,18H2,1-2H3/q+1
InChIKeyNDDGEFMPQUGLPW-UHFFFAOYSA-N
XLogP6.27
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.52
LogP ≤ 56.27
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-(4-benzyldodecan-3-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-(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-(4-benzyldodecan-3-yl)imidazol-2-ylium?
The IUPAC name of 2-(4-benzyldodecan-3-yl)imidazol-2-ylium (CID 91576808) is 2-(4-benzyldodecan-3-yl)imidazol-2-ylium.
What is the SMILES notation for 2-(4-benzyldodecan-3-yl)imidazol-2-ylium?
The canonical SMILES for 2-(4-benzyldodecan-3-yl)imidazol-2-ylium is CCCCCCCCC(Cc1ccccc1)C(CC)[C+]1N=CC=N1.
What is the InChIKey of 2-(4-benzyldodecan-3-yl)imidazol-2-ylium?
The InChIKey is NDDGEFMPQUGLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N2/c1-3-5-6-7-8-12-15-20(18-19-13-10-9-11-14-19)21(4-2)22-23-16-17-24-22/h9-11,13-14,16-17,20-21H,3-8,12,15,18H2,1-2H3/q+1.
What are the key properties of 2-(4-benzyldodecan-3-yl)imidazol-2-ylium?
2-(4-benzyldodecan-3-yl)imidazol-2-ylium has a molecular weight of 325.52 g/mol, XLogP of 6.27, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyldodecan-3-yl)imidazol-2-ylium is sourced from PubChem (CID 91576808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).