1-[3-ethyl-2-[(E)-tetradec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol

C21H41N2O+ — CID 101330096

IUPAC1-[3-ethyl-2-[(E)-tetradec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCC/C=C/CCCCCCCCC1N=CC[N+]1(CC)C(C)O
InChIInChI=1S/C21H41N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-22-18-19-23(21,5-2)20(3)24/h8-9,18,20-21,24H,4-7,10-17,19H2,1-3H3/q+1/b9-8+
InChIKeyWITOHWCNEZYMHA-CMDGGOBGSA-N
MW337.57 g/mol
LogP5.44
Rot. Bonds14

About 1-[3-ethyl-2-[(E)-tetradec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol

1-[3-ethyl-2-[(E)-tetradec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol (PubChem CID 101330096) has the molecular formula C21H41N2O+ and a molecular weight of 337.57 g/mol. Its IUPAC name is 1-[3-ethyl-2-[(E)-tetradec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol.

Molecular Properties

Compound Name1-[3-ethyl-2-[(E)-tetradec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
PubChem CID101330096
Molecular FormulaC21H41N2O+
Molecular Weight337.57 g/mol
Exact Mass337.32
IUPAC Name1-[3-ethyl-2-[(E)-tetradec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCC/C=C/CCCCCCCCC1N=CC[N+]1(CC)C(C)O
InChIInChI=1S/C21H41N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-22-18-19-23(21,5-2)20(3)24/h8-9,18,20-21,24H,4-7,10-17,19H2,1-3H3/q+1/b9-8+
InChIKeyWITOHWCNEZYMHA-CMDGGOBGSA-N
XLogP5.44
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.57
LogP ≤ 55.44
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_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-ethyl-2-[(E)-heptadec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330350
1-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330548
1-[3-ethyl-2-[(E)-icos-4-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330657
1-[3-ethyl-2-[(E)-nonadec-4-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330547
1-[3-ethyl-2-[(E)-icos-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330656
1-[3-ethyl-2-[(E)-octadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330442
1-[3-ethyl-2-[(E)-oct-6-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101329739
1-[3-ethyl-2-[(E)-tridec-2-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330015
1-[3-ethyl-2-[(E)-icos-2-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330655
1-(3-ethyl-2-nonadec-18-enyl-2,4-dihydroimidazol-3-ium-3-yl)ethanol
CID 101330561
N-[1-[3-ethyl-2-[(E)-nonadec-14-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331727
N-[1-[3-ethyl-2-[(E)-icos-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331835

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[(E)-tetradec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
The IUPAC name of 1-[3-ethyl-2-[(E)-tetradec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol (CID 101330096) is 1-[3-ethyl-2-[(E)-tetradec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol.
What is the SMILES notation for 1-[3-ethyl-2-[(E)-tetradec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
The canonical SMILES for 1-[3-ethyl-2-[(E)-tetradec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol is CCCC/C=C/CCCCCCCCC1N=CC[N+]1(CC)C(C)O.
What is the InChIKey of 1-[3-ethyl-2-[(E)-tetradec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
The InChIKey is WITOHWCNEZYMHA-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H41N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-22-18-19-23(21,5-2)20(3)24/h8-9,18,20-21,24H,4-7,10-17,19H2,1-3H3/q+1/b9-8+.
What are the key properties of 1-[3-ethyl-2-[(E)-tetradec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
1-[3-ethyl-2-[(E)-tetradec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol has a molecular weight of 337.57 g/mol, XLogP of 5.44, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-[(E)-tetradec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 101330096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).