1-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol

C22H43N2O+ — CID 101330140

IUPAC1-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESCCCCCCCCCCCCC/C=C/C1=NCC[N+]1(CC)C(C)O
InChIInChI=1S/C22H43N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23-19-20-24(22,5-2)21(3)25/h17-18,21,25H,4-16,19-20H2,1-3H3/q+1/b18-17+
InChIKeyWMEBGWHVHXWENC-ISLYRVAYSA-N
MW351.60 g/mol
LogP5.83
Rot. Bonds15

About 1-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol

1-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol (PubChem CID 101330140) has the molecular formula C22H43N2O+ and a molecular weight of 351.60 g/mol. Its IUPAC name is 1-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name1-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
PubChem CID101330140
Molecular FormulaC22H43N2O+
Molecular Weight351.60 g/mol
Exact Mass351.34
IUPAC Name1-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESCCCCCCCCCCCCC/C=C/C1=NCC[N+]1(CC)C(C)O
InChIInChI=1S/C22H43N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23-19-20-24(22,5-2)21(3)25/h17-18,21,25H,4-16,19-20H2,1-3H3/q+1/b18-17+
InChIKeyWMEBGWHVHXWENC-ISLYRVAYSA-N
XLogP5.83
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.60
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330406
N-[1-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331576
N-[1-[1-ethyl-2-[(E)-nonadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331678
1-[1-ethyl-2-[(E)-octadec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330407
1-[1-ethyl-2-[(E)-tridec-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101329992
1-[1-ethyl-2-[(E)-hexadec-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330226
1-[1-ethyl-2-[(E)-icos-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330629
1-[1-ethyl-2-[(E)-icos-15-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330630
2-[1-ethyl-2-[(E)-non-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101329770
2-[1-ethyl-2-[(E)-henicos-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330750
2-[1-ethyl-2-[(E)-tetradec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330075
2-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330154

Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The IUPAC name of 1-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol (CID 101330140) is 1-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol.
What is the SMILES notation for 1-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The canonical SMILES for 1-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol is CCCCCCCCCCCCC/C=C/C1=NCC[N+]1(CC)C(C)O.
What is the InChIKey of 1-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The InChIKey is WMEBGWHVHXWENC-ISLYRVAYSA-N. The full InChI is InChI=1S/C22H43N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23-19-20-24(22,5-2)21(3)25/h17-18,21,25H,4-16,19-20H2,1-3H3/q+1/b18-17+.
What are the key properties of 1-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
1-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol has a molecular weight of 351.60 g/mol, XLogP of 5.83, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol is sourced from PubChem (CID 101330140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).