2-[2-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride

C24H47ClN2O2 — CID 6437150

IUPAC2-[2-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride
SMILESCCCCCCCC/C=C/CCCCCCCC1=[N+](CCO)CCN1CCO.[Cl-]
InChIInChI=1S/C24H47N2O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-25(20-22-27)18-19-26(24)21-23-28;/h9-10,27-28H,2-8,11-23H2,1H3;1H/q+1;/p-1/b10-9+;
InChIKeyRECGPPRZKLKLAA-RRABGKBLSA-M
MW431.11 g/mol
LogP1.74
Rot. Bonds19

About 2-[2-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride

2-[2-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride (PubChem CID 6437150) has the molecular formula C24H47ClN2O2 and a molecular weight of 431.11 g/mol. Its IUPAC name is 2-[2-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride.

Molecular Properties

Compound Name2-[2-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride
PubChem CID6437150
Molecular FormulaC24H47ClN2O2
Molecular Weight431.11 g/mol
Exact Mass430.33
IUPAC Name2-[2-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride
SMILESCCCCCCCC/C=C/CCCCCCCC1=[N+](CCO)CCN1CCO.[Cl-]
InChIInChI=1S/C24H47N2O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-25(20-22-27)18-19-26(24)21-23-28;/h9-10,27-28H,2-8,11-23H2,1H3;1H/q+1;/p-1/b10-9+;
InChIKeyRECGPPRZKLKLAA-RRABGKBLSA-M
XLogP1.74
TPSA46.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.11
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride?
The IUPAC name of 2-[2-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride (CID 6437150) is 2-[2-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride.
What is the SMILES notation for 2-[2-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride?
The canonical SMILES for 2-[2-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride is CCCCCCCC/C=C/CCCCCCCC1=[N+](CCO)CCN1CCO.[Cl-].
What is the InChIKey of 2-[2-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride?
The InChIKey is RECGPPRZKLKLAA-RRABGKBLSA-M. The full InChI is InChI=1S/C24H47N2O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-25(20-22-27)18-19-26(24)21-23-28;/h9-10,27-28H,2-8,11-23H2,1H3;1H/q+1;/p-1/b10-9+;.
What are the key properties of 2-[2-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride?
2-[2-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride has a molecular weight of 431.11 g/mol, XLogP of 1.74, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride is sourced from PubChem (CID 6437150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).