3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride

C26H49ClN2O3 — CID 139808389

IUPAC3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride
SMILESCCCCCCCC/C=C\CCCCCCCCC1=NCC[N+]1(CCO)CCC(=O)O.[Cl-]
InChIInChI=1S/C26H48N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-27-20-22-28(25,23-24-29)21-19-26(30)31;/h9-10,29H,2-8,11-24H2,1H3;1H/b10-9-;
InChIKeyFOKXZJMKTFXKKR-KVVVOXFISA-N
MW473.14 g/mol
LogP3.11
Rot. Bonds21

About 3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride

3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride (PubChem CID 139808389) has the molecular formula C26H49ClN2O3 and a molecular weight of 473.14 g/mol. Its IUPAC name is 3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride.

Molecular Properties

Compound Name3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride
PubChem CID139808389
Molecular FormulaC26H49ClN2O3
Molecular Weight473.14 g/mol
Exact Mass472.34
IUPAC Name3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride
SMILESCCCCCCCC/C=C\CCCCCCCCC1=NCC[N+]1(CCO)CCC(=O)O.[Cl-]
InChIInChI=1S/C26H48N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-27-20-22-28(25,23-24-29)21-19-26(30)31;/h9-10,29H,2-8,11-24H2,1H3;1H/b10-9-;
InChIKeyFOKXZJMKTFXKKR-KVVVOXFISA-N
XLogP3.11
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.14
LogP ≤ 53.11
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_2', 'substructure': 'N/A'}

Analyze 3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride 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-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride
CID 15651732
2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride
CID 66926309
2-[1-ethyl-2-[(E)-tetradec-5-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330079
2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330758
2-[1-ethyl-2-[(E)-heptadec-6-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330333
2-[1-ethyl-2-[(E)-henicos-12-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330761
2-[1-ethyl-2-[(E)-heptadec-12-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330338
2-[1-ethyl-2-[(E)-heptadec-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330330
2-[1-ethyl-2-[(E)-undec-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101329876
2-[1-ethyl-2-[(E)-pentadec-12-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330165
2-[1-ethyl-2-[(E)-icos-17-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330651
2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate
CID 58782961

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride?
The IUPAC name of 3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride (CID 139808389) is 3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride.
What is the SMILES notation for 3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride?
The canonical SMILES for 3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride is CCCCCCCC/C=C\CCCCCCCCC1=NCC[N+]1(CCO)CCC(=O)O.[Cl-].
What is the InChIKey of 3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride?
The InChIKey is FOKXZJMKTFXKKR-KVVVOXFISA-N. The full InChI is InChI=1S/C26H48N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-27-20-22-28(25,23-24-29)21-19-26(30)31;/h9-10,29H,2-8,11-24H2,1H3;1H/b10-9-;.
What are the key properties of 3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride?
3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride has a molecular weight of 473.14 g/mol, XLogP of 3.11, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride is sourced from PubChem (CID 139808389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).