1,1,2,4,5-pentakis-decylimidazol-1-ium

C53H105N2+ — CID 69394423

IUPAC1,1,2,4,5-pentakis-decylimidazol-1-ium
SMILESCCCCCCCCCCC1=NC(CCCCCCCCCC)=C(CCCCCCCCCC)[N+]1(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C53H105N2/c1-6-11-16-21-26-31-36-41-46-51-52(47-42-37-32-27-22-17-12-7-2)55(49-44-39-34-29-24-19-14-9-4,50-45-40-35-30-25-20-15-10-5)53(54-51)48-43-38-33-28-23-18-13-8-3/h6-50H2,1-5H3/q+1
InChIKeyWHCBDJAJPWTSRV-UHFFFAOYSA-N
MW770.44 g/mol
LogP19.30
Rot. Bonds45

About 1,1,2,4,5-pentakis-decylimidazol-1-ium

1,1,2,4,5-pentakis-decylimidazol-1-ium (PubChem CID 69394423) has the molecular formula C53H105N2+ and a molecular weight of 770.44 g/mol. Its IUPAC name is 1,1,2,4,5-pentakis-decylimidazol-1-ium.

Molecular Properties

Compound Name1,1,2,4,5-pentakis-decylimidazol-1-ium
PubChem CID69394423
Molecular FormulaC53H105N2+
Molecular Weight770.44 g/mol
Exact Mass769.83
IUPAC Name1,1,2,4,5-pentakis-decylimidazol-1-ium
SMILESCCCCCCCCCCC1=NC(CCCCCCCCCC)=C(CCCCCCCCCC)[N+]1(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C53H105N2/c1-6-11-16-21-26-31-36-41-46-51-52(47-42-37-32-27-22-17-12-7-2)55(49-44-39-34-29-24-19-14-9-4,50-45-40-35-30-25-20-15-10-5)53(54-51)48-43-38-33-28-23-18-13-8-3/h6-50H2,1-5H3/q+1
InChIKeyWHCBDJAJPWTSRV-UHFFFAOYSA-N
XLogP19.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds45
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.44
LogP ≤ 519.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1,1,2,4,5-pentakis-decylimidazol-1-ium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2,4,5-pentakis-decylimidazol-1-ium?
The IUPAC name of 1,1,2,4,5-pentakis-decylimidazol-1-ium (CID 69394423) is 1,1,2,4,5-pentakis-decylimidazol-1-ium.
What is the SMILES notation for 1,1,2,4,5-pentakis-decylimidazol-1-ium?
The canonical SMILES for 1,1,2,4,5-pentakis-decylimidazol-1-ium is CCCCCCCCCCC1=NC(CCCCCCCCCC)=C(CCCCCCCCCC)[N+]1(CCCCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 1,1,2,4,5-pentakis-decylimidazol-1-ium?
The InChIKey is WHCBDJAJPWTSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H105N2/c1-6-11-16-21-26-31-36-41-46-51-52(47-42-37-32-27-22-17-12-7-2)55(49-44-39-34-29-24-19-14-9-4,50-45-40-35-30-25-20-15-10-5)53(54-51)48-43-38-33-28-23-18-13-8-3/h6-50H2,1-5H3/q+1.
What are the key properties of 1,1,2,4,5-pentakis-decylimidazol-1-ium?
1,1,2,4,5-pentakis-decylimidazol-1-ium has a molecular weight of 770.44 g/mol, XLogP of 19.30, 45 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,4,5-pentakis-decylimidazol-1-ium is sourced from PubChem (CID 69394423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).