2-[3-ethyl-2-[(E)-icos-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol

C27H53N2O+ — CID 101330683

IUPAC2-[3-ethyl-2-[(E)-icos-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCC/C=C/CCCCCCCCCCC1N=CC[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/h11-12,23,27,30H,3-10,13-22,24-26H2,1-2H3/q+1/b12-11+
InChIKeyYIZRJFPNOZRVPK-VAWYXSNFSA-N
MW421.73 g/mol
LogP7.43
Rot. Bonds21

About 2-[3-ethyl-2-[(E)-icos-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol

2-[3-ethyl-2-[(E)-icos-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol (PubChem CID 101330683) has the molecular formula C27H53N2O+ and a molecular weight of 421.73 g/mol. Its IUPAC name is 2-[3-ethyl-2-[(E)-icos-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol.

Molecular Properties

Compound Name2-[3-ethyl-2-[(E)-icos-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
PubChem CID101330683
Molecular FormulaC27H53N2O+
Molecular Weight421.73 g/mol
Exact Mass421.42
IUPAC Name2-[3-ethyl-2-[(E)-icos-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCC/C=C/CCCCCCCCCCC1N=CC[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/h11-12,23,27,30H,3-10,13-22,24-26H2,1-2H3/q+1/b12-11+
InChIKeyYIZRJFPNOZRVPK-VAWYXSNFSA-N
XLogP7.43
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 ≤ 57.43
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-[3-ethyl-2-[(E)-heptadec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330366
2-[3-ethyl-2-[(E)-henicos-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330794
2-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330566
2-[3-ethyl-2-[(E)-henicos-14-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330803
2-[3-ethyl-2-[(E)-hexadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330276
2-[2-[(E)-dec-4-enyl]-3-ethyl-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101329817
2-[2-[(E)-dec-3-enyl]-3-ethyl-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101329816
2-[3-ethyl-2-[(E)-pentadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330184
2-[3-ethyl-2-[(E)-undec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101329901
2-[3-ethyl-2-[(E)-hexadec-2-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330270
2-[3-ethyl-2-[(E)-nonadec-2-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330563
2-[3-ethyl-2-[(E)-hept-4-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101329705

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-2-[(E)-icos-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
The IUPAC name of 2-[3-ethyl-2-[(E)-icos-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol (CID 101330683) is 2-[3-ethyl-2-[(E)-icos-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol.
What is the SMILES notation for 2-[3-ethyl-2-[(E)-icos-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
The canonical SMILES for 2-[3-ethyl-2-[(E)-icos-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol is CCCCCCCC/C=C/CCCCCCCCCCC1N=CC[N+]1(CC)CCO.
What is the InChIKey of 2-[3-ethyl-2-[(E)-icos-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
The InChIKey is YIZRJFPNOZRVPK-VAWYXSNFSA-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/h11-12,23,27,30H,3-10,13-22,24-26H2,1-2H3/q+1/b12-11+.
What are the key properties of 2-[3-ethyl-2-[(E)-icos-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
2-[3-ethyl-2-[(E)-icos-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol has a molecular weight of 421.73 g/mol, XLogP of 7.43, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-2-[(E)-icos-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 101330683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).