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

C27H53N2O+ — CID 101330719

IUPAC2-[3-ethyl-2-[(E)-icos-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCCCC/C=C/CCCCCCCCC1NC=C[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/h13-14,23-24,27-28,30H,3-12,15-22,25-26H2,1-2H3/q+1/b14-13+
InChIKeyWEOSPEFAVBXABT-BUHFOSPRSA-N
MW421.73 g/mol
LogP7.42
Rot. Bonds21

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

2-[3-ethyl-2-[(E)-icos-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol (PubChem CID 101330719) has the molecular formula C27H53N2O+ and a molecular weight of 421.73 g/mol. Its IUPAC name is 2-[3-ethyl-2-[(E)-icos-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol.

Molecular Properties

Compound Name2-[3-ethyl-2-[(E)-icos-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
PubChem CID101330719
Molecular FormulaC27H53N2O+
Molecular Weight421.73 g/mol
Exact Mass421.42
IUPAC Name2-[3-ethyl-2-[(E)-icos-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCCCC/C=C/CCCCCCCCC1NC=C[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/h13-14,23-24,27-28,30H,3-12,15-22,25-26H2,1-2H3/q+1/b14-13+
InChIKeyWEOSPEFAVBXABT-BUHFOSPRSA-N
XLogP7.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.73
LogP ≤ 57.42
H-Bond Donors ≤ 52
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-[3-ethyl-2-[(E)-nonadec-7-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330604
2-[3-ethyl-2-[(E)-tridec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330055
2-[3-ethyl-2-[(E)-heptadec-8-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330397
2-[3-ethyl-2-[(E)-heptadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330393
2-[3-ethyl-2-[(E)-tetradec-3-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330129
2-[3-ethyl-2-[(E)-nonadec-3-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330600
2-[3-ethyl-2-[(E)-hexadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330311
2-[3-ethyl-2-[(E)-undec-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101329922
2-[3-ethyl-2-[(E)-octadec-2-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330492
2-[3-ethyl-2-[(E)-octadec-16-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330506
2-[3-ethyl-2-[(E)-hept-5-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101329718
2-(3-ethyl-2-pentadec-14-enyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol
CID 101330223

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-2-[(E)-icos-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
The IUPAC name of 2-[3-ethyl-2-[(E)-icos-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol (CID 101330719) is 2-[3-ethyl-2-[(E)-icos-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol.
What is the SMILES notation for 2-[3-ethyl-2-[(E)-icos-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
The canonical SMILES for 2-[3-ethyl-2-[(E)-icos-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol is CCCCCCCCCC/C=C/CCCCCCCCC1NC=C[N+]1(CC)CCO.
What is the InChIKey of 2-[3-ethyl-2-[(E)-icos-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
The InChIKey is WEOSPEFAVBXABT-BUHFOSPRSA-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/h13-14,23-24,27-28,30H,3-12,15-22,25-26H2,1-2H3/q+1/b14-13+.
What are the key properties of 2-[3-ethyl-2-[(E)-icos-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
2-[3-ethyl-2-[(E)-icos-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol has a molecular weight of 421.73 g/mol, XLogP of 7.42, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-2-[(E)-icos-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 101330719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).