2-[3-ethyl-2-[(E)-hexadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol

C23H45N2O+ — CID 101330276

IUPAC2-[3-ethyl-2-[(E)-hexadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCCCCC/C=C/CCCCCCCC1N=CC[N+]1(CC)CCO
InChIInChI=1S/C23H45N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-24-19-20-25(23,4-2)21-22-26/h10-11,19,23,26H,3-9,12-18,20-22H2,1-2H3/q+1/b11-10+
InChIKeyCBLIRNDTWQSWGE-ZHACJKMWSA-N
MW365.63 g/mol
LogP5.87
Rot. Bonds17

About 2-[3-ethyl-2-[(E)-hexadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol

2-[3-ethyl-2-[(E)-hexadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol (PubChem CID 101330276) has the molecular formula C23H45N2O+ and a molecular weight of 365.63 g/mol. Its IUPAC name is 2-[3-ethyl-2-[(E)-hexadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol.

Molecular Properties

Compound Name2-[3-ethyl-2-[(E)-hexadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
PubChem CID101330276
Molecular FormulaC23H45N2O+
Molecular Weight365.63 g/mol
Exact Mass365.35
IUPAC Name2-[3-ethyl-2-[(E)-hexadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCCCCC/C=C/CCCCCCCC1N=CC[N+]1(CC)CCO
InChIInChI=1S/C23H45N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-24-19-20-25(23,4-2)21-22-26/h10-11,19,23,26H,3-9,12-18,20-22H2,1-2H3/q+1/b11-10+
InChIKeyCBLIRNDTWQSWGE-ZHACJKMWSA-N
XLogP5.87
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.63
LogP ≤ 55.87
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)-icos-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330683
2-[3-ethyl-2-[(E)-henicos-14-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330803
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)-hexadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
The IUPAC name of 2-[3-ethyl-2-[(E)-hexadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol (CID 101330276) is 2-[3-ethyl-2-[(E)-hexadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol.
What is the SMILES notation for 2-[3-ethyl-2-[(E)-hexadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
The canonical SMILES for 2-[3-ethyl-2-[(E)-hexadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol is CCCCCCC/C=C/CCCCCCCC1N=CC[N+]1(CC)CCO.
What is the InChIKey of 2-[3-ethyl-2-[(E)-hexadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
The InChIKey is CBLIRNDTWQSWGE-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H45N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-24-19-20-25(23,4-2)21-22-26/h10-11,19,23,26H,3-9,12-18,20-22H2,1-2H3/q+1/b11-10+.
What are the key properties of 2-[3-ethyl-2-[(E)-hexadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
2-[3-ethyl-2-[(E)-hexadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol has a molecular weight of 365.63 g/mol, XLogP of 5.87, 17 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)-hexadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 101330276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).