1-[1-ethyl-2-[(E)-icos-15-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol

C27H53N2O+ — CID 101330630

IUPAC1-[1-ethyl-2-[(E)-icos-15-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESCCCC/C=C/CCCCCCCCCCCCCCC1=NCC[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/h8-9,26,30H,4-7,10-25H2,1-3H3/q+1/b9-8+
InChIKeyNODPWADBADVVTD-CMDGGOBGSA-N
MW421.73 g/mol
LogP7.78
Rot. Bonds20

About 1-[1-ethyl-2-[(E)-icos-15-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol

1-[1-ethyl-2-[(E)-icos-15-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol (PubChem CID 101330630) has the molecular formula C27H53N2O+ and a molecular weight of 421.73 g/mol. Its IUPAC name is 1-[1-ethyl-2-[(E)-icos-15-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name1-[1-ethyl-2-[(E)-icos-15-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
PubChem CID101330630
Molecular FormulaC27H53N2O+
Molecular Weight421.73 g/mol
Exact Mass421.42
IUPAC Name1-[1-ethyl-2-[(E)-icos-15-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESCCCC/C=C/CCCCCCCCCCCCCCC1=NCC[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/h8-9,26,30H,4-7,10-25H2,1-3H3/q+1/b9-8+
InChIKeyNODPWADBADVVTD-CMDGGOBGSA-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-[1-ethyl-2-[(E)-icos-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330629
1-[1-ethyl-2-[(E)-tridec-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101329992
1-[1-ethyl-2-[(E)-hexadec-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330226
1-[1-ethyl-2-[(E)-hexadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330237
1-[1-ethyl-2-[(E)-octadec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330407
1-(1-ethyl-2-henicos-20-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 101330749
N-[1-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331096
N-[1-[1-ethyl-2-[(E)-tetradec-5-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331232
N-[1-[1-ethyl-2-[(E)-icos-13-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331798
N-[1-[1-ethyl-2-[(E)-tetradec-7-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331234
N-[1-[1-ethyl-2-[(E)-heptadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331488
N-[1-[1-ethyl-2-[(E)-hexadec-6-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331395

Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-2-[(E)-icos-15-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The IUPAC name of 1-[1-ethyl-2-[(E)-icos-15-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol (CID 101330630) is 1-[1-ethyl-2-[(E)-icos-15-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol.
What is the SMILES notation for 1-[1-ethyl-2-[(E)-icos-15-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The canonical SMILES for 1-[1-ethyl-2-[(E)-icos-15-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol is CCCC/C=C/CCCCCCCCCCCCCCC1=NCC[N+]1(CC)C(C)O.
What is the InChIKey of 1-[1-ethyl-2-[(E)-icos-15-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The InChIKey is NODPWADBADVVTD-CMDGGOBGSA-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/h8-9,26,30H,4-7,10-25H2,1-3H3/q+1/b9-8+.
What are the key properties of 1-[1-ethyl-2-[(E)-icos-15-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
1-[1-ethyl-2-[(E)-icos-15-enyl]-4,5-dihydroimidazol-1-ium-1-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-[1-ethyl-2-[(E)-icos-15-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol is sourced from PubChem (CID 101330630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).