2-[1-ethyl-2-[(E)-oct-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol

C15H29N2O+ — CID 101329729

IUPAC2-[1-ethyl-2-[(E)-oct-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESCCCC/C=C/CCC1=NCC[N+]1(CC)CCO
InChIInChI=1S/C15H29N2O/c1-3-5-6-7-8-9-10-15-16-11-12-17(15,4-2)13-14-18/h7-8,18H,3-6,9-14H2,1-2H3/q+1/b8-7+
InChIKeyRTUFISGRCUKQAD-BQYQJAHWSA-N
MW253.41 g/mol
LogP2.75
Rot. Bonds9

About 2-[1-ethyl-2-[(E)-oct-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol

2-[1-ethyl-2-[(E)-oct-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol (PubChem CID 101329729) has the molecular formula C15H29N2O+ and a molecular weight of 253.41 g/mol. Its IUPAC name is 2-[1-ethyl-2-[(E)-oct-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[1-ethyl-2-[(E)-oct-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
PubChem CID101329729
Molecular FormulaC15H29N2O+
Molecular Weight253.41 g/mol
Exact Mass253.23
IUPAC Name2-[1-ethyl-2-[(E)-oct-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESCCCC/C=C/CCC1=NCC[N+]1(CC)CCO
InChIInChI=1S/C15H29N2O/c1-3-5-6-7-8-9-10-15-16-11-12-17(15,4-2)13-14-18/h7-8,18H,3-6,9-14H2,1-2H3/q+1/b8-7+
InChIKeyRTUFISGRCUKQAD-BQYQJAHWSA-N
XLogP2.75
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.75
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-(8Z)-8-heptadecen-1-yl-4,5-dihydro-, hydrochloride (1:1)
CID 6435885
2-(Heptadecenyl)-4,5-dihydro-1H-imidazole-1-ethanol
CID 86518
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
2-(2-((1E)-1-Heptadecenyl)-4,5-dihydro-1H-imidazol-1-yl)ethanol
CID 6435915
1H-Imidazolium, 2-(8-heptadecen-1-yl)-4,5-dihydro-1,3-bis(2-hydroxyethyl)-, chloride (1:1)
CID 6437150
1H-imidazole-1-ethanol,4,5-dihydro-2-(9z)-9-octadecen-1-yl-
CID 61827
2-(3-Ethyl-2-heptadec-8-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 106427
(Z,Z)-2-(8,11-Heptadecadienyl)-4,5-dihydro-1H-imidazole-1-ethanol
CID 20846501

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-2-[(E)-oct-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The IUPAC name of 2-[1-ethyl-2-[(E)-oct-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol (CID 101329729) is 2-[1-ethyl-2-[(E)-oct-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[1-ethyl-2-[(E)-oct-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[1-ethyl-2-[(E)-oct-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol is CCCC/C=C/CCC1=NCC[N+]1(CC)CCO.
What is the InChIKey of 2-[1-ethyl-2-[(E)-oct-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The InChIKey is RTUFISGRCUKQAD-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H29N2O/c1-3-5-6-7-8-9-10-15-16-11-12-17(15,4-2)13-14-18/h7-8,18H,3-6,9-14H2,1-2H3/q+1/b8-7+.
What are the key properties of 2-[1-ethyl-2-[(E)-oct-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
2-[1-ethyl-2-[(E)-oct-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol has a molecular weight of 253.41 g/mol, XLogP of 2.75, 9 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)-oct-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol is sourced from PubChem (CID 101329729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).