2-[3-[(Z)-heptadec-8-enyl]imidazol-3-ium-1-yl]ethanol chloride

C22H41ClN2O — CID 141405683

IUPAC2-[3-[(Z)-heptadec-8-enyl]imidazol-3-ium-1-yl]ethanol chloride
SMILESCCCCCCCC/C=C\CCCCCCC[n+]1ccn(CCO)c1.[Cl-]
InChIInChI=1S/C22H41N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-19-24(22-23)20-21-25;/h9-10,18-19,22,25H,2-8,11-17,20-21H2,1H3;1H/q+1;/p-1/b10-9-;
InChIKeyJJVDZPMNSSNDQZ-KVVVOXFISA-M
MW385.04 g/mol
LogP2.42
Rot. Bonds17

About 2-[3-[(Z)-heptadec-8-enyl]imidazol-3-ium-1-yl]ethanol chloride

2-[3-[(Z)-heptadec-8-enyl]imidazol-3-ium-1-yl]ethanol chloride (PubChem CID 141405683) has the molecular formula C22H41ClN2O and a molecular weight of 385.04 g/mol. Its IUPAC name is 2-[3-[(Z)-heptadec-8-enyl]imidazol-3-ium-1-yl]ethanol chloride.

Molecular Properties

Compound Name2-[3-[(Z)-heptadec-8-enyl]imidazol-3-ium-1-yl]ethanol chloride
PubChem CID141405683
Molecular FormulaC22H41ClN2O
Molecular Weight385.04 g/mol
Exact Mass384.29
IUPAC Name2-[3-[(Z)-heptadec-8-enyl]imidazol-3-ium-1-yl]ethanol chloride
SMILESCCCCCCCC/C=C\CCCCCCC[n+]1ccn(CCO)c1.[Cl-]
InChIInChI=1S/C22H41N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-19-24(22-23)20-21-25;/h9-10,18-19,22,25H,2-8,11-17,20-21H2,1H3;1H/q+1;/p-1/b10-9-;
InChIKeyJJVDZPMNSSNDQZ-KVVVOXFISA-M
XLogP2.42
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.04
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze 2-[3-[(Z)-heptadec-8-enyl]imidazol-3-ium-1-yl]ethanol 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-(3-Decyl-2-methylimidazol-3-ium-1-yl)ethanol bromide
CID 168278777
1-[(Z)-octadec-9-enyl]imidazole
CID 44265692
Imidazole-1-ethanol, 2-heptadecyl-
CID 238961
1-Decyl-1H-imidazole-2-methanol
CID 14452952
3-Hexadecyl-1-(2-hydroxy-ethyl)-3h-imidazol-1-ium bromide
CID 129824666
1-Hydroxyethyl-3-hexylimidazolium chloride
CID 129847912
1-Hydroxyethyl-3-dodecylimidazolium chloride
CID 129854390
1H-Imidazolium, 1-ethyl-2-(8-heptadecen-1-yl)-3-(2-hydroxyethyl)-, ethyl sulfate (1:1)
CID 16205235
2-(3-Hexadecyl-2-methylimidazol-3-ium-1-yl)ethanol
CID 91265587
2-(2-Methyl-3-tetradecylimidazol-3-ium-1-yl)ethanol
CID 91429955
1-(2'-Hydroxyethyl)-2-methyl-3-dodecylimidazolium chloride
CID 129821272
2Y79BZ8Eht
CID 170068

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-heptadec-8-enyl]imidazol-3-ium-1-yl]ethanol chloride?
The IUPAC name of 2-[3-[(Z)-heptadec-8-enyl]imidazol-3-ium-1-yl]ethanol chloride (CID 141405683) is 2-[3-[(Z)-heptadec-8-enyl]imidazol-3-ium-1-yl]ethanol chloride.
What is the SMILES notation for 2-[3-[(Z)-heptadec-8-enyl]imidazol-3-ium-1-yl]ethanol chloride?
The canonical SMILES for 2-[3-[(Z)-heptadec-8-enyl]imidazol-3-ium-1-yl]ethanol chloride is CCCCCCCC/C=C\CCCCCCC[n+]1ccn(CCO)c1.[Cl-].
What is the InChIKey of 2-[3-[(Z)-heptadec-8-enyl]imidazol-3-ium-1-yl]ethanol chloride?
The InChIKey is JJVDZPMNSSNDQZ-KVVVOXFISA-M. The full InChI is InChI=1S/C22H41N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-19-24(22-23)20-21-25;/h9-10,18-19,22,25H,2-8,11-17,20-21H2,1H3;1H/q+1;/p-1/b10-9-;.
What are the key properties of 2-[3-[(Z)-heptadec-8-enyl]imidazol-3-ium-1-yl]ethanol chloride?
2-[3-[(Z)-heptadec-8-enyl]imidazol-3-ium-1-yl]ethanol chloride has a molecular weight of 385.04 g/mol, XLogP of 2.42, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-heptadec-8-enyl]imidazol-3-ium-1-yl]ethanol chloride is sourced from PubChem (CID 141405683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).