3-octadec-9-enyl-1H-imidazol-3-ium

C21H39N2+ — CID 54109354

IUPAC3-octadec-9-enyl-1H-imidazol-3-ium
SMILESCCCCCCCCC=CCCCCCCCC[n+]1cc[nH]c1
InChIInChI=1S/C21H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-22-21-23/h9-10,18,20-21H,2-8,11-17,19H2,1H3/p+1
InChIKeyNFZFIVFGEPAIBY-UHFFFAOYSA-O
MW319.56 g/mol
LogP6.34
Rot. Bonds16

About 3-octadec-9-enyl-1H-imidazol-3-ium

3-octadec-9-enyl-1H-imidazol-3-ium (PubChem CID 54109354) has the molecular formula C21H39N2+ and a molecular weight of 319.56 g/mol. Its IUPAC name is 3-octadec-9-enyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-octadec-9-enyl-1H-imidazol-3-ium
PubChem CID54109354
Molecular FormulaC21H39N2+
Molecular Weight319.56 g/mol
Exact Mass319.31
IUPAC Name3-octadec-9-enyl-1H-imidazol-3-ium
SMILESCCCCCCCCC=CCCCCCCCC[n+]1cc[nH]c1
InChIInChI=1S/C21H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-22-21-23/h9-10,18,20-21H,2-8,11-17,19H2,1H3/p+1
InChIKeyNFZFIVFGEPAIBY-UHFFFAOYSA-O
XLogP6.34
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.56
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-octadec-9-enyl-1H-imidazol-3-ium?
The IUPAC name of 3-octadec-9-enyl-1H-imidazol-3-ium (CID 54109354) is 3-octadec-9-enyl-1H-imidazol-3-ium.
What is the SMILES notation for 3-octadec-9-enyl-1H-imidazol-3-ium?
The canonical SMILES for 3-octadec-9-enyl-1H-imidazol-3-ium is CCCCCCCCC=CCCCCCCCC[n+]1cc[nH]c1.
What is the InChIKey of 3-octadec-9-enyl-1H-imidazol-3-ium?
The InChIKey is NFZFIVFGEPAIBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-22-21-23/h9-10,18,20-21H,2-8,11-17,19H2,1H3/p+1.
What are the key properties of 3-octadec-9-enyl-1H-imidazol-3-ium?
3-octadec-9-enyl-1H-imidazol-3-ium has a molecular weight of 319.56 g/mol, XLogP of 6.34, 16 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadec-9-enyl-1H-imidazol-3-ium is sourced from PubChem (CID 54109354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).