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

C27H53N2O+ — CID 101330656

IUPAC1-[3-ethyl-2-[(E)-icos-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCCCCCCCCCC/C=C/CCC1N=CC[N+]1(CC)C(C)O
InChIInChI=1S/C27H53N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-28-24-25-29(27,5-2)26(3)30/h20-21,24,26-27,30H,4-19,22-23,25H2,1-3H3/q+1/b21-20+
InChIKeyDAIDWTAAKYKTDV-QZQOTICOSA-N
MW421.73 g/mol
LogP7.78
Rot. Bonds20

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

1-[3-ethyl-2-[(E)-icos-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol (PubChem CID 101330656) has the molecular formula C27H53N2O+ and a molecular weight of 421.73 g/mol. Its IUPAC name is 1-[3-ethyl-2-[(E)-icos-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol.

Molecular Properties

Compound Name1-[3-ethyl-2-[(E)-icos-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
PubChem CID101330656
Molecular FormulaC27H53N2O+
Molecular Weight421.73 g/mol
Exact Mass421.42
IUPAC Name1-[3-ethyl-2-[(E)-icos-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCCCCCCCCCC/C=C/CCC1N=CC[N+]1(CC)C(C)O
InChIInChI=1S/C27H53N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-28-24-25-29(27,5-2)26(3)30/h20-21,24,26-27,30H,4-19,22-23,25H2,1-3H3/q+1/b21-20+
InChIKeyDAIDWTAAKYKTDV-QZQOTICOSA-N
XLogP7.78
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.73
LogP ≤ 57.78
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)-octadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330442
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)-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)-tetradec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330096
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-[(E)-oct-6-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101329739
N-[1-[3-ethyl-2-[(E)-nonadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331716
1-(3-ethyl-2-nonadec-18-enyl-2,4-dihydroimidazol-3-ium-3-yl)ethanol
CID 101330561
1-[3-ethyl-2-[(E)-hexadec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330254

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[(E)-icos-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
The IUPAC name of 1-[3-ethyl-2-[(E)-icos-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol (CID 101330656) is 1-[3-ethyl-2-[(E)-icos-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol.
What is the SMILES notation for 1-[3-ethyl-2-[(E)-icos-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
The canonical SMILES for 1-[3-ethyl-2-[(E)-icos-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol is CCCCCCCCCCCCCCCC/C=C/CCC1N=CC[N+]1(CC)C(C)O.
What is the InChIKey of 1-[3-ethyl-2-[(E)-icos-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
The InChIKey is DAIDWTAAKYKTDV-QZQOTICOSA-N. The full InChI is InChI=1S/C27H53N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-28-24-25-29(27,5-2)26(3)30/h20-21,24,26-27,30H,4-19,22-23,25H2,1-3H3/q+1/b21-20+.
What are the key properties of 1-[3-ethyl-2-[(E)-icos-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
1-[3-ethyl-2-[(E)-icos-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol has a molecular weight of 421.73 g/mol, XLogP of 7.78, 20 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)-icos-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 101330656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).