2-[3-ethyl-2-[(E)-tridec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol

C20H39N2O+ — CID 101330055

IUPAC2-[3-ethyl-2-[(E)-tridec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCCCC/C=C/CCCCCC1NC=C[N+]1(CC)CCO
InChIInChI=1S/C20H39N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-21-16-17-22(20,4-2)18-19-23/h9-10,16-17,20-21,23H,3-8,11-15,18-19H2,1-2H3/q+1/b10-9+
InChIKeyGOJMRCLROAMNSJ-MDZDMXLPSA-N
MW323.55 g/mol
LogP4.69
Rot. Bonds14

About 2-[3-ethyl-2-[(E)-tridec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol

2-[3-ethyl-2-[(E)-tridec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol (PubChem CID 101330055) has the molecular formula C20H39N2O+ and a molecular weight of 323.55 g/mol. Its IUPAC name is 2-[3-ethyl-2-[(E)-tridec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol.

Molecular Properties

Compound Name2-[3-ethyl-2-[(E)-tridec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
PubChem CID101330055
Molecular FormulaC20H39N2O+
Molecular Weight323.55 g/mol
Exact Mass323.31
IUPAC Name2-[3-ethyl-2-[(E)-tridec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCCCC/C=C/CCCCCC1NC=C[N+]1(CC)CCO
InChIInChI=1S/C20H39N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-21-16-17-22(20,4-2)18-19-23/h9-10,16-17,20-21,23H,3-8,11-15,18-19H2,1-2H3/q+1/b10-9+
InChIKeyGOJMRCLROAMNSJ-MDZDMXLPSA-N
XLogP4.69
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.55
LogP ≤ 54.69
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'}

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Related Compounds

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
2-[3-ethyl-2-[(E)-heptadec-8-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330397
2-[3-ethyl-2-[(E)-heptadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330393
2-[3-ethyl-2-[(E)-tetradec-3-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330129
2-[3-ethyl-2-[(E)-nonadec-3-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330600
2-[3-ethyl-2-[(E)-hexadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330311
2-[3-ethyl-2-[(E)-undec-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101329922
2-[3-ethyl-2-[(E)-octadec-2-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330492
2-[3-ethyl-2-[(E)-octadec-16-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330506
2-[3-ethyl-2-[(E)-hept-5-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101329718
2-(3-ethyl-2-pentadec-14-enyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol
CID 101330223

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-2-[(E)-tridec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
The IUPAC name of 2-[3-ethyl-2-[(E)-tridec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol (CID 101330055) is 2-[3-ethyl-2-[(E)-tridec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol.
What is the SMILES notation for 2-[3-ethyl-2-[(E)-tridec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
The canonical SMILES for 2-[3-ethyl-2-[(E)-tridec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol is CCCCCC/C=C/CCCCCC1NC=C[N+]1(CC)CCO.
What is the InChIKey of 2-[3-ethyl-2-[(E)-tridec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
The InChIKey is GOJMRCLROAMNSJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H39N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-21-16-17-22(20,4-2)18-19-23/h9-10,16-17,20-21,23H,3-8,11-15,18-19H2,1-2H3/q+1/b10-9+.
What are the key properties of 2-[3-ethyl-2-[(E)-tridec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
2-[3-ethyl-2-[(E)-tridec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol has a molecular weight of 323.55 g/mol, XLogP of 4.69, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-2-[(E)-tridec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 101330055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).