2-(4-benzylnonadecan-5-yl)imidazol-2-ylium

C29H47N2+ — CID 91178587

IUPAC2-(4-benzylnonadecan-5-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCC([C+]1N=CC=N1)C(CCC)Cc1ccccc1
InChIInChI=1S/C29H47N2/c1-3-5-6-7-8-9-10-11-12-13-14-18-22-28(29-30-23-24-31-29)27(19-4-2)25-26-20-16-15-17-21-26/h15-17,20-21,23-24,27-28H,3-14,18-19,22,25H2,1-2H3/q+1
InChIKeyTXCLUGAUCQKKIG-UHFFFAOYSA-N
MW423.71 g/mol
LogP9.00
Rot. Bonds19

About 2-(4-benzylnonadecan-5-yl)imidazol-2-ylium

2-(4-benzylnonadecan-5-yl)imidazol-2-ylium (PubChem CID 91178587) has the molecular formula C29H47N2+ and a molecular weight of 423.71 g/mol. Its IUPAC name is 2-(4-benzylnonadecan-5-yl)imidazol-2-ylium.

Molecular Properties

Compound Name2-(4-benzylnonadecan-5-yl)imidazol-2-ylium
PubChem CID91178587
Molecular FormulaC29H47N2+
Molecular Weight423.71 g/mol
Exact Mass423.37
IUPAC Name2-(4-benzylnonadecan-5-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCC([C+]1N=CC=N1)C(CCC)Cc1ccccc1
InChIInChI=1S/C29H47N2/c1-3-5-6-7-8-9-10-11-12-13-14-18-22-28(29-30-23-24-31-29)27(19-4-2)25-26-20-16-15-17-21-26/h15-17,20-21,23-24,27-28H,3-14,18-19,22,25H2,1-2H3/q+1
InChIKeyTXCLUGAUCQKKIG-UHFFFAOYSA-N
XLogP9.00
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.71
LogP ≤ 59.00
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-benzylnonadecan-5-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-(4-benzyltetradecan-5-yl)imidazol-2-ylium
CID 90977067
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylnonadecan-5-yl)imidazol-2-ylium?
The IUPAC name of 2-(4-benzylnonadecan-5-yl)imidazol-2-ylium (CID 91178587) is 2-(4-benzylnonadecan-5-yl)imidazol-2-ylium.
What is the SMILES notation for 2-(4-benzylnonadecan-5-yl)imidazol-2-ylium?
The canonical SMILES for 2-(4-benzylnonadecan-5-yl)imidazol-2-ylium is CCCCCCCCCCCCCCC([C+]1N=CC=N1)C(CCC)Cc1ccccc1.
What is the InChIKey of 2-(4-benzylnonadecan-5-yl)imidazol-2-ylium?
The InChIKey is TXCLUGAUCQKKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N2/c1-3-5-6-7-8-9-10-11-12-13-14-18-22-28(29-30-23-24-31-29)27(19-4-2)25-26-20-16-15-17-21-26/h15-17,20-21,23-24,27-28H,3-14,18-19,22,25H2,1-2H3/q+1.
What are the key properties of 2-(4-benzylnonadecan-5-yl)imidazol-2-ylium?
2-(4-benzylnonadecan-5-yl)imidazol-2-ylium has a molecular weight of 423.71 g/mol, XLogP of 9.00, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylnonadecan-5-yl)imidazol-2-ylium is sourced from PubChem (CID 91178587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).