1-[3-ethyl-2-[(E)-hexadec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol

C23H45N2O+ — CID 101330254

IUPAC1-[3-ethyl-2-[(E)-hexadec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCCCCCCCC/C=C/C1N=CC[N+]1(CC)C(C)O
InChIInChI=1S/C23H45N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24-20-21-25(23,5-2)22(3)26/h18-20,22-23,26H,4-17,21H2,1-3H3/q+1/b19-18+
InChIKeyXDKLFEGVWVPZFP-VHEBQXMUSA-N
MW365.63 g/mol
LogP6.22
Rot. Bonds16

About 1-[3-ethyl-2-[(E)-hexadec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol

1-[3-ethyl-2-[(E)-hexadec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol (PubChem CID 101330254) has the molecular formula C23H45N2O+ and a molecular weight of 365.63 g/mol. Its IUPAC name is 1-[3-ethyl-2-[(E)-hexadec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol.

Molecular Properties

Compound Name1-[3-ethyl-2-[(E)-hexadec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
PubChem CID101330254
Molecular FormulaC23H45N2O+
Molecular Weight365.63 g/mol
Exact Mass365.35
IUPAC Name1-[3-ethyl-2-[(E)-hexadec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCCCCCCCC/C=C/C1N=CC[N+]1(CC)C(C)O
InChIInChI=1S/C23H45N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24-20-21-25(23,5-2)22(3)26/h18-20,22-23,26H,4-17,21H2,1-3H3/q+1/b19-18+
InChIKeyXDKLFEGVWVPZFP-VHEBQXMUSA-N
XLogP6.22
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.63
LogP ≤ 56.22
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

N-[1-[3-ethyl-2-[(E)-oct-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101330900
1-[3-ethyl-2-[(E)-tridec-2-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330015
1-[3-ethyl-2-[(E)-icos-2-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330655
1-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330548
1-[3-ethyl-2-[(E)-icos-4-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330657
1-[3-ethyl-2-[(E)-icos-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330656
1-[3-ethyl-2-[(E)-nonadec-4-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330547
1-[3-ethyl-2-[(E)-heptadec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330350
1-[3-ethyl-2-[(E)-octadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330442
1-[3-ethyl-2-[(E)-tetradec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330096
2-[3-ethyl-2-[(E)-tridec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330026
1-[3-ethyl-2-[(E)-oct-6-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101329739

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[(E)-hexadec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
The IUPAC name of 1-[3-ethyl-2-[(E)-hexadec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol (CID 101330254) is 1-[3-ethyl-2-[(E)-hexadec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol.
What is the SMILES notation for 1-[3-ethyl-2-[(E)-hexadec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
The canonical SMILES for 1-[3-ethyl-2-[(E)-hexadec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol is CCCCCCCCCCCCCC/C=C/C1N=CC[N+]1(CC)C(C)O.
What is the InChIKey of 1-[3-ethyl-2-[(E)-hexadec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
The InChIKey is XDKLFEGVWVPZFP-VHEBQXMUSA-N. The full InChI is InChI=1S/C23H45N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24-20-21-25(23,5-2)22(3)26/h18-20,22-23,26H,4-17,21H2,1-3H3/q+1/b19-18+.
What are the key properties of 1-[3-ethyl-2-[(E)-hexadec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol?
1-[3-ethyl-2-[(E)-hexadec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol has a molecular weight of 365.63 g/mol, XLogP of 6.22, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-[(E)-hexadec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 101330254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).