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

C28H55N2O+ — CID 101330750

IUPAC2-[1-ethyl-2-[(E)-henicos-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESCCCCCCCCCCCCCCCCCCC/C=C/C1=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/h22-23,31H,3-21,24-27H2,1-2H3/q+1/b23-22+
InChIKeyADOAGJTZBDHKHH-GHVJWSGMSA-N
MW435.76 g/mol
LogP7.83
Rot. Bonds22

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

2-[1-ethyl-2-[(E)-henicos-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol (PubChem CID 101330750) has the molecular formula C28H55N2O+ and a molecular weight of 435.76 g/mol. Its IUPAC name is 2-[1-ethyl-2-[(E)-henicos-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[1-ethyl-2-[(E)-henicos-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
PubChem CID101330750
Molecular FormulaC28H55N2O+
Molecular Weight435.76 g/mol
Exact Mass435.43
IUPAC Name2-[1-ethyl-2-[(E)-henicos-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESCCCCCCCCCCCCCCCCCCC/C=C/C1=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/h22-23,31H,3-21,24-27H2,1-2H3/q+1/b23-22+
InChIKeyADOAGJTZBDHKHH-GHVJWSGMSA-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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-ethyl-2-[(E)-non-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101329770
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
2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide
CID 67543652
N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331593
2-(1-amino-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 161461467
N-[2-[1-ethyl-2-[(E)-hept-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101330856
2-[1-ethyl-2-[(E)-heptadec-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330330
2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330758
2-[1-ethyl-2-[(E)-undec-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101329876
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-2-[(E)-henicos-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The IUPAC name of 2-[1-ethyl-2-[(E)-henicos-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol (CID 101330750) is 2-[1-ethyl-2-[(E)-henicos-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[1-ethyl-2-[(E)-henicos-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[1-ethyl-2-[(E)-henicos-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol is CCCCCCCCCCCCCCCCCCC/C=C/C1=NCC[N+]1(CC)CCO.
What is the InChIKey of 2-[1-ethyl-2-[(E)-henicos-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The InChIKey is ADOAGJTZBDHKHH-GHVJWSGMSA-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/h22-23,31H,3-21,24-27H2,1-2H3/q+1/b23-22+.
What are the key properties of 2-[1-ethyl-2-[(E)-henicos-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
2-[1-ethyl-2-[(E)-henicos-1-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-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol is sourced from PubChem (CID 101330750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).