2-(3-ethyl-2-pentadec-14-enyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol

C22H43N2O+ — CID 101330223

IUPAC2-(3-ethyl-2-pentadec-14-enyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol
SMILESC=CCCCCCCCCCCCCCC1NC=C[N+]1(CC)CCO
InChIInChI=1S/C22H43N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22,4-2)20-21-25/h3,18-19,22-23,25H,1,4-17,20-21H2,2H3/q+1
InChIKeyADBCAXKUVUGGGC-UHFFFAOYSA-N
MW351.60 g/mol
LogP5.47
Rot. Bonds17

About 2-(3-ethyl-2-pentadec-14-enyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol

2-(3-ethyl-2-pentadec-14-enyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol (PubChem CID 101330223) has the molecular formula C22H43N2O+ and a molecular weight of 351.60 g/mol. Its IUPAC name is 2-(3-ethyl-2-pentadec-14-enyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol.

Molecular Properties

Compound Name2-(3-ethyl-2-pentadec-14-enyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol
PubChem CID101330223
Molecular FormulaC22H43N2O+
Molecular Weight351.60 g/mol
Exact Mass351.34
IUPAC Name2-(3-ethyl-2-pentadec-14-enyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol
SMILESC=CCCCCCCCCCCCCCC1NC=C[N+]1(CC)CCO
InChIInChI=1S/C22H43N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22,4-2)20-21-25/h3,18-19,22-23,25H,1,4-17,20-21H2,2H3/q+1
InChIKeyADBCAXKUVUGGGC-UHFFFAOYSA-N
XLogP5.47
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.60
LogP ≤ 55.47
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)-tridec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330055
2-[3-ethyl-2-[(E)-hexadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330311
2-[3-ethyl-2-[(E)-heptadec-8-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330397
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-[(E)-nonadec-3-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330600
2-[3-ethyl-2-[(E)-octadec-2-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330492
1-(2-dec-9-enyl-3-ethyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol
CID 101329831
N-[2-[3-ethyl-2-[(E)-hexadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331475
N-[2-[3-ethyl-2-[(E)-henicos-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101332012

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-2-pentadec-14-enyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol?
The IUPAC name of 2-(3-ethyl-2-pentadec-14-enyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol (CID 101330223) is 2-(3-ethyl-2-pentadec-14-enyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol.
What is the SMILES notation for 2-(3-ethyl-2-pentadec-14-enyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol?
The canonical SMILES for 2-(3-ethyl-2-pentadec-14-enyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol is C=CCCCCCCCCCCCCCC1NC=C[N+]1(CC)CCO.
What is the InChIKey of 2-(3-ethyl-2-pentadec-14-enyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol?
The InChIKey is ADBCAXKUVUGGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22,4-2)20-21-25/h3,18-19,22-23,25H,1,4-17,20-21H2,2H3/q+1.
What are the key properties of 2-(3-ethyl-2-pentadec-14-enyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol?
2-(3-ethyl-2-pentadec-14-enyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol has a molecular weight of 351.60 g/mol, XLogP of 5.47, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2-pentadec-14-enyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol is sourced from PubChem (CID 101330223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).