1-(1-ethyl-2-henicos-20-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol

C28H55N2O+ — CID 101330749

IUPAC1-(1-ethyl-2-henicos-20-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
SMILESC=CCCCCCCCCCCCCCCCCCCCC1=NCC[N+]1(CC)C(C)O
InChIInChI=1S/C28H55N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-29-25-26-30(28,5-2)27(3)31/h4,27,31H,1,5-26H2,2-3H3/q+1
InChIKeyAYGVJHAKHHWZJF-UHFFFAOYSA-N
MW435.76 g/mol
LogP8.17
Rot. Bonds22

About 1-(1-ethyl-2-henicos-20-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol

1-(1-ethyl-2-henicos-20-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol (PubChem CID 101330749) has the molecular formula C28H55N2O+ and a molecular weight of 435.76 g/mol. Its IUPAC name is 1-(1-ethyl-2-henicos-20-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol.

Molecular Properties

Compound Name1-(1-ethyl-2-henicos-20-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
PubChem CID101330749
Molecular FormulaC28H55N2O+
Molecular Weight435.76 g/mol
Exact Mass435.43
IUPAC Name1-(1-ethyl-2-henicos-20-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
SMILESC=CCCCCCCCCCCCCCCCCCCCC1=NCC[N+]1(CC)C(C)O
InChIInChI=1S/C28H55N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-29-25-26-30(28,5-2)27(3)31/h4,27,31H,1,5-26H2,2-3H3/q+1
InChIKeyAYGVJHAKHHWZJF-UHFFFAOYSA-N
XLogP8.17
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 ≤ 58.17
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)-hexadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330237
1-[1-ethyl-2-[(E)-icos-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330629
N-[1-(1-ethyl-2-hept-6-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide
CID 101330855
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
1-[1-ethyl-2-[(E)-octadec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330407
N-[1-[1-ethyl-2-[(E)-tetradec-7-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331234
N-[1-[1-ethyl-2-[(E)-pentadec-13-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331318
N-[1-[1-ethyl-2-[(E)-tetradec-5-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331232
N-[1-[1-ethyl-2-[(E)-octadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331589
N-[1-[1-ethyl-2-[(E)-heptadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331488
N-[1-[1-ethyl-2-[(E)-hexadec-6-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331395

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2-henicos-20-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
The IUPAC name of 1-(1-ethyl-2-henicos-20-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol (CID 101330749) is 1-(1-ethyl-2-henicos-20-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol.
What is the SMILES notation for 1-(1-ethyl-2-henicos-20-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
The canonical SMILES for 1-(1-ethyl-2-henicos-20-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol is C=CCCCCCCCCCCCCCCCCCCCC1=NCC[N+]1(CC)C(C)O.
What is the InChIKey of 1-(1-ethyl-2-henicos-20-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
The InChIKey is AYGVJHAKHHWZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-29-25-26-30(28,5-2)27(3)31/h4,27,31H,1,5-26H2,2-3H3/q+1.
What are the key properties of 1-(1-ethyl-2-henicos-20-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
1-(1-ethyl-2-henicos-20-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol has a molecular weight of 435.76 g/mol, XLogP of 8.17, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2-henicos-20-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol is sourced from PubChem (CID 101330749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).