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

C24H47ClN2O2 — CID 15651732

IUPAC2-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride
SMILESCCCCCCCC/C=C/CCCCCCCC1=NCC[N+]1(CCO)CCO.[Cl-]
InChIInChI=1S/C24H47N2O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-25-18-19-26(24,20-22-27)21-23-28;/h9-10,27-28H,2-8,11-23H2,1H3;1H/q+1;/p-1/b10-9+;
InChIKeyPRICGBHGIPCUAF-RRABGKBLSA-M
MW431.11 g/mol
LogP2.24
Rot. Bonds19

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

2-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride (PubChem CID 15651732) has the molecular formula C24H47ClN2O2 and a molecular weight of 431.11 g/mol. Its IUPAC name is 2-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride.

Molecular Properties

Compound Name2-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride
PubChem CID15651732
Molecular FormulaC24H47ClN2O2
Molecular Weight431.11 g/mol
Exact Mass430.33
IUPAC Name2-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride
SMILESCCCCCCCC/C=C/CCCCCCCC1=NCC[N+]1(CCO)CCO.[Cl-]
InChIInChI=1S/C24H47N2O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-25-18-19-26(24,20-22-27)21-23-28;/h9-10,27-28H,2-8,11-23H2,1H3;1H/q+1;/p-1/b10-9+;
InChIKeyPRICGBHGIPCUAF-RRABGKBLSA-M
XLogP2.24
TPSA52.82 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 ≤ 52.24
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'}

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Related Compounds

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
3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride
CID 139808389
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 2-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride?
The IUPAC name of 2-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride (CID 15651732) is 2-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride.
What is the SMILES notation for 2-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride?
The canonical SMILES for 2-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride is CCCCCCCC/C=C/CCCCCCCC1=NCC[N+]1(CCO)CCO.[Cl-].
What is the InChIKey of 2-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride?
The InChIKey is PRICGBHGIPCUAF-RRABGKBLSA-M. The full InChI is InChI=1S/C24H47N2O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-25-18-19-26(24,20-22-27)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]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride?
2-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride has a molecular weight of 431.11 g/mol, XLogP of 2.24, 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]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride is sourced from PubChem (CID 15651732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).