3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium

C48H87N2+ — CID 151659569

IUPAC3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCCCCCCCC)[n+]1cc[nH]c1
InChIInChI=1S/C48H86N2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-36-40-47(44-46-38-34-33-35-39-46)48(50-43-42-49-45-50)41-37-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h33-35,38-39,42-43,45,47-48H,3-32,36-37,40-41,44H2,1-2H3/p+1
InChIKeyQWFZKJKIIUTDJH-UHFFFAOYSA-O
MW692.24 g/mol
LogP16.01
Rot. Bonds38

About 3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium

3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium (PubChem CID 151659569) has the molecular formula C48H87N2+ and a molecular weight of 692.24 g/mol. Its IUPAC name is 3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium
PubChem CID151659569
Molecular FormulaC48H87N2+
Molecular Weight692.24 g/mol
Exact Mass691.69
IUPAC Name3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCCCCCCCC)[n+]1cc[nH]c1
InChIInChI=1S/C48H86N2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-36-40-47(44-46-38-34-33-35-39-46)48(50-43-42-49-45-50)41-37-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h33-35,38-39,42-43,45,47-48H,3-32,36-37,40-41,44H2,1-2H3/p+1
InChIKeyQWFZKJKIIUTDJH-UHFFFAOYSA-O
XLogP16.01
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.24
LogP ≤ 516.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium 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

3-(11-benzyldocosan-10-yl)-1H-imidazol-3-ium
CID 150805844
3-(10-benzylhexacosan-9-yl)-1H-imidazol-3-ium
CID 151815058
3-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium
CID 151316940
3-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium
CID 150226273
3-(4-benzyltetradecan-5-yl)-1H-imidazol-3-ium
CID 151912332
3-(4-benzyloctadecan-3-yl)-1H-imidazol-3-ium
CID 150745893
3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium
CID 151879177
3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium
CID 151765558
3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium
CID 69078057
3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride
CID 67198219
2-benzyloctadecan-1-ol
CID 67814123
3-octan-2-yl-1H-imidazol-3-ium
CID 66724305

Frequently Asked Questions

What is the IUPAC name of 3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium?
The IUPAC name of 3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium (CID 151659569) is 3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium?
The canonical SMILES for 3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCCCCCCCC)[n+]1cc[nH]c1.
What is the InChIKey of 3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium?
The InChIKey is QWFZKJKIIUTDJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H86N2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-36-40-47(44-46-38-34-33-35-39-46)48(50-43-42-49-45-50)41-37-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h33-35,38-39,42-43,45,47-48H,3-32,36-37,40-41,44H2,1-2H3/p+1.
What are the key properties of 3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium?
3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium has a molecular weight of 692.24 g/mol, XLogP of 16.01, 38 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium is sourced from PubChem (CID 151659569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).