1-[3-ethyl-2-[(E)-henicos-12-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol

C28H55N2O+ — CID 101330821

IUPAC1-[3-ethyl-2-[(E)-henicos-12-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC1NC=C[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/h12-13,25-29,31H,4-11,14-24H2,1-3H3/q+1/b13-12+
InChIKeyABKXUBPMTTUJKT-OUKQBFOZSA-N
MW435.76 g/mol
LogP8.16
Rot. Bonds21

About 1-[3-ethyl-2-[(E)-henicos-12-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol

1-[3-ethyl-2-[(E)-henicos-12-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol (PubChem CID 101330821) has the molecular formula C28H55N2O+ and a molecular weight of 435.76 g/mol. Its IUPAC name is 1-[3-ethyl-2-[(E)-henicos-12-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol.

Molecular Properties

Compound Name1-[3-ethyl-2-[(E)-henicos-12-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
PubChem CID101330821
Molecular FormulaC28H55N2O+
Molecular Weight435.76 g/mol
Exact Mass435.43
IUPAC Name1-[3-ethyl-2-[(E)-henicos-12-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC1NC=C[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/h12-13,25-29,31H,4-11,14-24H2,1-3H3/q+1/b13-12+
InChIKeyABKXUBPMTTUJKT-OUKQBFOZSA-N
XLogP8.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.76
LogP ≤ 58.16
H-Bond Donors ≤ 52
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'}

Analyze 1-[3-ethyl-2-[(E)-henicos-12-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-ethyl-2-[(E)-icos-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330702
1-[3-ethyl-2-[(E)-hexadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330287
1-[3-ethyl-2-[(E)-heptadec-14-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330387
1-[3-ethyl-2-[(E)-oct-5-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101329752
1-(2-dec-9-enyl-3-ethyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol
CID 101329831
N-[1-[3-ethyl-2-[(E)-heptadec-10-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331553
N-[1-[3-ethyl-2-[(E)-octadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331654
N-[1-[3-ethyl-2-[(E)-tetradec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331285
N-[1-[3-ethyl-2-[(E)-pentadec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331367
N-[1-[3-ethyl-2-[(E)-octadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331656
2-[3-ethyl-2-[(E)-icos-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330719
2-[3-ethyl-2-[(E)-nonadec-7-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330604

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[(E)-henicos-12-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
The IUPAC name of 1-[3-ethyl-2-[(E)-henicos-12-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol (CID 101330821) is 1-[3-ethyl-2-[(E)-henicos-12-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol.
What is the SMILES notation for 1-[3-ethyl-2-[(E)-henicos-12-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
The canonical SMILES for 1-[3-ethyl-2-[(E)-henicos-12-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol is CCCCCCCC/C=C/CCCCCCCCCCCC1NC=C[N+]1(CC)C(C)O.
What is the InChIKey of 1-[3-ethyl-2-[(E)-henicos-12-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
The InChIKey is ABKXUBPMTTUJKT-OUKQBFOZSA-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/h12-13,25-29,31H,4-11,14-24H2,1-3H3/q+1/b13-12+.
What are the key properties of 1-[3-ethyl-2-[(E)-henicos-12-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
1-[3-ethyl-2-[(E)-henicos-12-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol has a molecular weight of 435.76 g/mol, XLogP of 8.16, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-[(E)-henicos-12-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 101330821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).