2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol

C28H55N2O+ — CID 101330758

IUPAC2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESCCCCCCCCCCC/C=C/CCCCCCCCC1=NCC[N+]1(CC)CCO
InChIInChI=1S/C28H55N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-29-24-25-30(28,4-2)26-27-31/h14-15,31H,3-13,16-27H2,1-2H3/q+1/b15-14+
InChIKeyBIUZFUGQZUNDNW-CCEZHUSRSA-N
MW435.76 g/mol
LogP7.83
Rot. Bonds22

About 2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol

2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol (PubChem CID 101330758) has the molecular formula C28H55N2O+ and a molecular weight of 435.76 g/mol. Its IUPAC name is 2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
PubChem CID101330758
Molecular FormulaC28H55N2O+
Molecular Weight435.76 g/mol
Exact Mass435.43
IUPAC Name2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESCCCCCCCCCCC/C=C/CCCCCCCCC1=NCC[N+]1(CC)CCO
InChIInChI=1S/C28H55N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-29-24-25-30(28,4-2)26-27-31/h14-15,31H,3-13,16-27H2,1-2H3/q+1/b15-14+
InChIKeyBIUZFUGQZUNDNW-CCEZHUSRSA-N
XLogP7.83
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.76
LogP ≤ 57.83
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-[1-ethyl-2-[(E)-tetradec-5-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330079
2-[1-ethyl-2-[(E)-heptadec-6-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330333
2-[1-ethyl-2-[(E)-henicos-12-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330761
2-[1-ethyl-2-[(E)-heptadec-12-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330338
2-[1-ethyl-2-[(E)-heptadec-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330330
2-[1-ethyl-2-[(E)-undec-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101329876
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)-pentadec-12-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330165
2-[1-ethyl-2-[(E)-icos-17-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330651
2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride
CID 66926309
3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride
CID 139808389
N-[2-[1-ethyl-2-[(E)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331601

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The IUPAC name of 2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol (CID 101330758) is 2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol is CCCCCCCCCCC/C=C/CCCCCCCCC1=NCC[N+]1(CC)CCO.
What is the InChIKey of 2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The InChIKey is BIUZFUGQZUNDNW-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H55N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-29-24-25-30(28,4-2)26-27-31/h14-15,31H,3-13,16-27H2,1-2H3/q+1/b15-14+.
What are the key properties of 2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol has a molecular weight of 435.76 g/mol, XLogP of 7.83, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol is sourced from PubChem (CID 101330758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).