2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol chloride

C22H41ClN2O — CID 67100158

IUPAC2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol chloride
SMILESCCCCCCCCCCCCCCC=CCc1[nH]cc[n+]1CCO.[Cl-]
InChIInChI=1S/C22H40N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25;/h15-16,18-19,25H,2-14,17,20-21H2,1H3;1H
InChIKeyIQVQCFXTWCWUCS-UHFFFAOYSA-N
MW385.04 g/mol
LogP2.49
Rot. Bonds17

About 2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol chloride

2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol chloride (PubChem CID 67100158) has the molecular formula C22H41ClN2O and a molecular weight of 385.04 g/mol. Its IUPAC name is 2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol chloride.

Molecular Properties

Compound Name2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol chloride
PubChem CID67100158
Molecular FormulaC22H41ClN2O
Molecular Weight385.04 g/mol
Exact Mass384.29
IUPAC Name2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol chloride
SMILESCCCCCCCCCCCCCCC=CCc1[nH]cc[n+]1CCO.[Cl-]
InChIInChI=1S/C22H40N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25;/h15-16,18-19,25H,2-14,17,20-21H2,1H3;1H
InChIKeyIQVQCFXTWCWUCS-UHFFFAOYSA-N
XLogP2.49
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.04
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol chloride?
The IUPAC name of 2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol chloride (CID 67100158) is 2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol chloride.
What is the SMILES notation for 2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol chloride?
The canonical SMILES for 2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol chloride is CCCCCCCCCCCCCCC=CCc1[nH]cc[n+]1CCO.[Cl-].
What is the InChIKey of 2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol chloride?
The InChIKey is IQVQCFXTWCWUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25;/h15-16,18-19,25H,2-14,17,20-21H2,1H3;1H.
What are the key properties of 2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol chloride?
2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol chloride has a molecular weight of 385.04 g/mol, XLogP of 2.49, 17 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol chloride is sourced from PubChem (CID 67100158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).