2-[1-ethyl-2-[(E)-icos-17-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol

C27H53N2O+ — CID 101330651

IUPAC2-[1-ethyl-2-[(E)-icos-17-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESCC/C=C/CCCCCCCCCCCCCCCCC1=NCC[N+]1(CC)CCO
InChIInChI=1S/C27H53N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-28-23-24-29(27,4-2)25-26-30/h5-6,30H,3-4,7-26H2,1-2H3/q+1/b6-5+
InChIKeyXCDQEWZELWXDBX-AATRIKPKSA-N
MW421.73 g/mol
LogP7.44
Rot. Bonds21

About 2-[1-ethyl-2-[(E)-icos-17-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol

2-[1-ethyl-2-[(E)-icos-17-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol (PubChem CID 101330651) has the molecular formula C27H53N2O+ and a molecular weight of 421.73 g/mol. Its IUPAC name is 2-[1-ethyl-2-[(E)-icos-17-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[1-ethyl-2-[(E)-icos-17-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
PubChem CID101330651
Molecular FormulaC27H53N2O+
Molecular Weight421.73 g/mol
Exact Mass421.42
IUPAC Name2-[1-ethyl-2-[(E)-icos-17-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESCC/C=C/CCCCCCCCCCCCCCCCC1=NCC[N+]1(CC)CCO
InChIInChI=1S/C27H53N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-28-23-24-29(27,4-2)25-26-30/h5-6,30H,3-4,7-26H2,1-2H3/q+1/b6-5+
InChIKeyXCDQEWZELWXDBX-AATRIKPKSA-N
XLogP7.44
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.73
LogP ≤ 57.44
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

2-[1-ethyl-2-[(E)-pentadec-12-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330165
2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330758
2-[1-ethyl-2-[(E)-heptadec-12-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330338
2-[1-ethyl-2-[(E)-heptadec-6-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330333
2-[1-ethyl-2-[(E)-tetradec-5-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330079
2-[1-ethyl-2-[(E)-henicos-12-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330761
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-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride
CID 15651732
2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride
CID 66926309
N-[2-[1-ethyl-2-[(E)-henicos-18-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331937
N-[2-[1-ethyl-2-[(E)-nonadec-16-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331711

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-2-[(E)-icos-17-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The IUPAC name of 2-[1-ethyl-2-[(E)-icos-17-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol (CID 101330651) is 2-[1-ethyl-2-[(E)-icos-17-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[1-ethyl-2-[(E)-icos-17-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[1-ethyl-2-[(E)-icos-17-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol is CC/C=C/CCCCCCCCCCCCCCCCC1=NCC[N+]1(CC)CCO.
What is the InChIKey of 2-[1-ethyl-2-[(E)-icos-17-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The InChIKey is XCDQEWZELWXDBX-AATRIKPKSA-N. The full InChI is InChI=1S/C27H53N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-28-23-24-29(27,4-2)25-26-30/h5-6,30H,3-4,7-26H2,1-2H3/q+1/b6-5+.
What are the key properties of 2-[1-ethyl-2-[(E)-icos-17-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
2-[1-ethyl-2-[(E)-icos-17-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol has a molecular weight of 421.73 g/mol, XLogP of 7.44, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-2-[(E)-icos-17-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol is sourced from PubChem (CID 101330651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).