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

C14H27N2O+ — CID 101329693

IUPAC2-[1-ethyl-2-[(E)-hept-4-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESCC/C=C/CCCC1=NCC[N+]1(CC)CCO
InChIInChI=1S/C14H27N2O/c1-3-5-6-7-8-9-14-15-10-11-16(14,4-2)12-13-17/h5-6,17H,3-4,7-13H2,1-2H3/q+1/b6-5+
InChIKeyXEGJSXOMHNRDRQ-AATRIKPKSA-N
MW239.38 g/mol
LogP2.36
Rot. Bonds8

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

2-[1-ethyl-2-[(E)-hept-4-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol (PubChem CID 101329693) has the molecular formula C14H27N2O+ and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-[1-ethyl-2-[(E)-hept-4-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[1-ethyl-2-[(E)-hept-4-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
PubChem CID101329693
Molecular FormulaC14H27N2O+
Molecular Weight239.38 g/mol
Exact Mass239.21
IUPAC Name2-[1-ethyl-2-[(E)-hept-4-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESCC/C=C/CCCC1=NCC[N+]1(CC)CCO
InChIInChI=1S/C14H27N2O/c1-3-5-6-7-8-9-14-15-10-11-16(14,4-2)12-13-17/h5-6,17H,3-4,7-13H2,1-2H3/q+1/b6-5+
InChIKeyXEGJSXOMHNRDRQ-AATRIKPKSA-N
XLogP2.36
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.36
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

1H-Imidazole-1-ethanol, 2-(8-heptadecenyl)-4,5-dihydro-
CID 7233
2-(8-Heptadecenyl)-2-imidazoline-1-ethanol
CID 5367893
Oleyl hydroxyethyl imidazoline
CID 5358159
1H-Imidazole-1-ethanol, 2-(heptadecen-1-yl)-4,5-dihydro-
CID 101327760
1H-Imidazole-1-ethanol, 2-(8Z)-8-heptadecen-1-yl-4,5-dihydro-, hydrochloride (1:1)
CID 6435885
1H-Imidazolium, 1-ethyl-2-(heptadecen-1-yl)-4,5-dihydro-3-(2-hydroxyethyl)-, ethyl sulfate (1:1)
CID 6437487
Sulfuric acid, diethyl ester, compd. with 2-(8-heptadecen-1-yl)-4,5-dihydro-1H-imidazole-1-ethanol (1:1)
CID 6437562
1h-imidazolium, 1-ethyl-2-(8-heptadecenyl)-4,5-dihydro-3-(2-hydroxyethyl)-, ethyl sulfate (salt)
CID 109623
2-(8-Heptadecen-1-yl)-4,5-dihydro-1,3-bis(2-hydroxyethyl)-1H-imidazolium chloride (1:1)
CID 105783
2-Oleyl-2-imidazoline-1-ethanol
CID 6435853
1H-Imidazolium, 2-(8-heptadecen-1-yl)-4,5-dihydro-1,3-bis(2-hydroxyethyl)-, chloride (1:1)
CID 6437150
1H-Imidazolium, 1-ethyl-2-[(8Z)-8-heptadecen-1-yl]-4,5-dihydro-1-(2-hydroxyethyl)-, ethyl sulfate (1:1)
CID 6437423

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-2-[(E)-hept-4-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The IUPAC name of 2-[1-ethyl-2-[(E)-hept-4-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol (CID 101329693) is 2-[1-ethyl-2-[(E)-hept-4-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[1-ethyl-2-[(E)-hept-4-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[1-ethyl-2-[(E)-hept-4-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol is CC/C=C/CCCC1=NCC[N+]1(CC)CCO.
What is the InChIKey of 2-[1-ethyl-2-[(E)-hept-4-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The InChIKey is XEGJSXOMHNRDRQ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H27N2O/c1-3-5-6-7-8-9-14-15-10-11-16(14,4-2)12-13-17/h5-6,17H,3-4,7-13H2,1-2H3/q+1/b6-5+.
What are the key properties of 2-[1-ethyl-2-[(E)-hept-4-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
2-[1-ethyl-2-[(E)-hept-4-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol has a molecular weight of 239.38 g/mol, XLogP of 2.36, 8 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)-hept-4-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol is sourced from PubChem (CID 101329693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).