2-[3-ethyl-2-[(E)-octadec-16-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol

C25H49N2O+ — CID 101330506

IUPAC2-[3-ethyl-2-[(E)-octadec-16-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
SMILESC/C=C/CCCCCCCCCCCCCCCC1NC=C[N+]1(CC)CCO
InChIInChI=1S/C25H49N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-26-21-22-27(25,4-2)23-24-28/h3,5,21-22,25-26,28H,4,6-20,23-24H2,1-2H3/q+1/b5-3+
InChIKeyKCGIQQABGMIJTB-HWKANZROSA-N
MW393.68 g/mol
LogP6.64
Rot. Bonds19

About 2-[3-ethyl-2-[(E)-octadec-16-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol

2-[3-ethyl-2-[(E)-octadec-16-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol (PubChem CID 101330506) has the molecular formula C25H49N2O+ and a molecular weight of 393.68 g/mol. Its IUPAC name is 2-[3-ethyl-2-[(E)-octadec-16-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol.

Molecular Properties

Compound Name2-[3-ethyl-2-[(E)-octadec-16-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
PubChem CID101330506
Molecular FormulaC25H49N2O+
Molecular Weight393.68 g/mol
Exact Mass393.38
IUPAC Name2-[3-ethyl-2-[(E)-octadec-16-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
SMILESC/C=C/CCCCCCCCCCCCCCCC1NC=C[N+]1(CC)CCO
InChIInChI=1S/C25H49N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-26-21-22-27(25,4-2)23-24-28/h3,5,21-22,25-26,28H,4,6-20,23-24H2,1-2H3/q+1/b5-3+
InChIKeyKCGIQQABGMIJTB-HWKANZROSA-N
XLogP6.64
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.68
LogP ≤ 56.64
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)-undec-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101329922
2-[3-ethyl-2-[(E)-hept-5-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101329718
2-[3-ethyl-2-[(E)-icos-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330719
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)-hexadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330311
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-pentadec-14-enyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol
CID 101330223
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
N-[2-[3-ethyl-2-[(E)-nonadec-17-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331784

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-2-[(E)-octadec-16-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
The IUPAC name of 2-[3-ethyl-2-[(E)-octadec-16-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol (CID 101330506) is 2-[3-ethyl-2-[(E)-octadec-16-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol.
What is the SMILES notation for 2-[3-ethyl-2-[(E)-octadec-16-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
The canonical SMILES for 2-[3-ethyl-2-[(E)-octadec-16-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol is C/C=C/CCCCCCCCCCCCCCCC1NC=C[N+]1(CC)CCO.
What is the InChIKey of 2-[3-ethyl-2-[(E)-octadec-16-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
The InChIKey is KCGIQQABGMIJTB-HWKANZROSA-N. The full InChI is InChI=1S/C25H49N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-26-21-22-27(25,4-2)23-24-28/h3,5,21-22,25-26,28H,4,6-20,23-24H2,1-2H3/q+1/b5-3+.
What are the key properties of 2-[3-ethyl-2-[(E)-octadec-16-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
2-[3-ethyl-2-[(E)-octadec-16-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol has a molecular weight of 393.68 g/mol, XLogP of 6.64, 19 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)-octadec-16-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 101330506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).