1-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol

C26H51N2O+ — CID 101330548

IUPAC1-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCCCCCCC/C=C/CCCCC1N=CC[N+]1(CC)C(C)O
InChIInChI=1S/C26H51N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-27-23-24-28(26,5-2)25(3)29/h17-18,23,25-26,29H,4-16,19-22,24H2,1-3H3/q+1/b18-17+
InChIKeyKHDXPXCYIJJRKP-ISLYRVAYSA-N
MW407.71 g/mol
LogP7.39
Rot. Bonds19

About 1-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol

1-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol (PubChem CID 101330548) has the molecular formula C26H51N2O+ and a molecular weight of 407.71 g/mol. Its IUPAC name is 1-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol.

Molecular Properties

Compound Name1-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
PubChem CID101330548
Molecular FormulaC26H51N2O+
Molecular Weight407.71 g/mol
Exact Mass407.40
IUPAC Name1-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCCCCCCC/C=C/CCCCC1N=CC[N+]1(CC)C(C)O
InChIInChI=1S/C26H51N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-27-23-24-28(26,5-2)25(3)29/h17-18,23,25-26,29H,4-16,19-22,24H2,1-3H3/q+1/b18-17+
InChIKeyKHDXPXCYIJJRKP-ISLYRVAYSA-N
XLogP7.39
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.71
LogP ≤ 57.39
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)-tetradec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330096
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)-icos-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331835
N-[1-[3-ethyl-2-[(E)-henicos-14-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331953

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
The IUPAC name of 1-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol (CID 101330548) is 1-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol.
What is the SMILES notation for 1-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
The canonical SMILES for 1-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol is CCCCCCCCCCCCC/C=C/CCCCC1N=CC[N+]1(CC)C(C)O.
What is the InChIKey of 1-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
The InChIKey is KHDXPXCYIJJRKP-ISLYRVAYSA-N. The full InChI is InChI=1S/C26H51N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-27-23-24-28(26,5-2)25(3)29/h17-18,23,25-26,29H,4-16,19-22,24H2,1-3H3/q+1/b18-17+.
What are the key properties of 1-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
1-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol has a molecular weight of 407.71 g/mol, XLogP of 7.39, 19 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)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 101330548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).