1-(1-methyl-2-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol

C24H47N2O+ — CID 162083258

IUPAC1-(1-methyl-2-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
SMILESCCCCCCCCC=CCCCCCCCCC1=NCC[N+]1(C)C(C)O
InChIInChI=1S/C24H47N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25-21-22-26(24,3)23(2)27/h11-12,23,27H,4-10,13-22H2,1-3H3/q+1
InChIKeyCZQIVBVHTQSJDJ-UHFFFAOYSA-N
MW379.65 g/mol
LogP6.61
Rot. Bonds17

About 1-(1-methyl-2-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol

1-(1-methyl-2-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol (PubChem CID 162083258) has the molecular formula C24H47N2O+ and a molecular weight of 379.65 g/mol. Its IUPAC name is 1-(1-methyl-2-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol.

Molecular Properties

Compound Name1-(1-methyl-2-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
PubChem CID162083258
Molecular FormulaC24H47N2O+
Molecular Weight379.65 g/mol
Exact Mass379.37
IUPAC Name1-(1-methyl-2-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
SMILESCCCCCCCCC=CCCCCCCCCC1=NCC[N+]1(C)C(C)O
InChIInChI=1S/C24H47N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25-21-22-26(24,3)23(2)27/h11-12,23,27H,4-10,13-22H2,1-3H3/q+1
InChIKeyCZQIVBVHTQSJDJ-UHFFFAOYSA-N
XLogP6.61
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.65
LogP ≤ 56.61
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

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
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
2-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride
CID 15651732
2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330758
2-[1-ethyl-2-[(E)-heptadec-6-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330333
2-[1-ethyl-2-[(E)-tetradec-5-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330079
2-[1-ethyl-2-[(E)-henicos-12-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330761
1-[1-ethyl-2-[(E)-octadec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330407
2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride
CID 66926309
N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide
CID 129206547

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
The IUPAC name of 1-(1-methyl-2-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol (CID 162083258) is 1-(1-methyl-2-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol.
What is the SMILES notation for 1-(1-methyl-2-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
The canonical SMILES for 1-(1-methyl-2-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol is CCCCCCCCC=CCCCCCCCCC1=NCC[N+]1(C)C(C)O.
What is the InChIKey of 1-(1-methyl-2-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
The InChIKey is CZQIVBVHTQSJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25-21-22-26(24,3)23(2)27/h11-12,23,27H,4-10,13-22H2,1-3H3/q+1.
What are the key properties of 1-(1-methyl-2-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
1-(1-methyl-2-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol has a molecular weight of 379.65 g/mol, XLogP of 6.61, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol is sourced from PubChem (CID 162083258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).