2-octyl-1,3-di(pentadecyl)imidazol-1-ium

C41H81N2+ — CID 87896675

IUPAC2-octyl-1,3-di(pentadecyl)imidazol-1-ium
SMILESCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCC)c1CCCCCCCC
InChIInChI=1S/C41H81N2/c1-4-7-10-13-16-18-20-22-24-26-28-31-34-37-42-39-40-43(41(42)36-33-30-15-12-9-6-3)38-35-32-29-27-25-23-21-19-17-14-11-8-5-2/h39-40H,4-38H2,1-3H3/q+1
InChIKeyCYALMFDUIXTKOR-UHFFFAOYSA-N
MW602.11 g/mol
LogP13.86
Rot. Bonds35

About 2-octyl-1,3-di(pentadecyl)imidazol-1-ium

2-octyl-1,3-di(pentadecyl)imidazol-1-ium (PubChem CID 87896675) has the molecular formula C41H81N2+ and a molecular weight of 602.11 g/mol. Its IUPAC name is 2-octyl-1,3-di(pentadecyl)imidazol-1-ium.

Molecular Properties

Compound Name2-octyl-1,3-di(pentadecyl)imidazol-1-ium
PubChem CID87896675
Molecular FormulaC41H81N2+
Molecular Weight602.11 g/mol
Exact Mass601.64
IUPAC Name2-octyl-1,3-di(pentadecyl)imidazol-1-ium
SMILESCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCC)c1CCCCCCCC
InChIInChI=1S/C41H81N2/c1-4-7-10-13-16-18-20-22-24-26-28-31-34-37-42-39-40-43(41(42)36-33-30-15-12-9-6-3)38-35-32-29-27-25-23-21-19-17-14-11-8-5-2/h39-40H,4-38H2,1-3H3/q+1
InChIKeyCYALMFDUIXTKOR-UHFFFAOYSA-N
XLogP13.86
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.11
LogP ≤ 513.86
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_1', 'substructure': 'N/A'}

Analyze 2-octyl-1,3-di(pentadecyl)imidazol-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

Related Compounds

2-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium
CID 87811456
1-heptyl-2-nonadecyl-3-octylimidazol-1-ium
CID 87808329
2-decyl-1-heptyl-3-hexadecylimidazol-1-ium
CID 87805566
1-heptyl-2-nonyl-3-octadecylimidazol-1-ium
CID 87812243
1-decyl-2-hexadecyl-3-hexylimidazol-1-ium
CID 87807639
1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium
CID 87809131
1-heptyl-2-octyl-3-pentylimidazol-3-ium
CID 87805972
1-nonadecyl-3-octyl-2-pentylimidazol-1-ium
CID 87812319
1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium
CID 87895620
2-dodecyl-1,3-di(tetradecyl)imidazol-1-ium
CID 87812045
2-tetradecyl-1,3-di(tridecyl)imidazol-1-ium
CID 87805095
2-heptyl-1-nonyl-3-octadecylimidazol-1-ium
CID 87807588

Frequently Asked Questions

What is the IUPAC name of 2-octyl-1,3-di(pentadecyl)imidazol-1-ium?
The IUPAC name of 2-octyl-1,3-di(pentadecyl)imidazol-1-ium (CID 87896675) is 2-octyl-1,3-di(pentadecyl)imidazol-1-ium.
What is the SMILES notation for 2-octyl-1,3-di(pentadecyl)imidazol-1-ium?
The canonical SMILES for 2-octyl-1,3-di(pentadecyl)imidazol-1-ium is CCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCC)c1CCCCCCCC.
What is the InChIKey of 2-octyl-1,3-di(pentadecyl)imidazol-1-ium?
The InChIKey is CYALMFDUIXTKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81N2/c1-4-7-10-13-16-18-20-22-24-26-28-31-34-37-42-39-40-43(41(42)36-33-30-15-12-9-6-3)38-35-32-29-27-25-23-21-19-17-14-11-8-5-2/h39-40H,4-38H2,1-3H3/q+1.
What are the key properties of 2-octyl-1,3-di(pentadecyl)imidazol-1-ium?
2-octyl-1,3-di(pentadecyl)imidazol-1-ium has a molecular weight of 602.11 g/mol, XLogP of 13.86, 35 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-1,3-di(pentadecyl)imidazol-1-ium is sourced from PubChem (CID 87896675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).