2-(1-amino-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol

C22H44N3O+ — CID 161461467

IUPAC2-(1-amino-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
SMILESCCCCCCCCCCCCCCCC=CC1=NCC[N+]1(N)CCO
InChIInChI=1S/C22H44N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-18-19-25(22,23)20-21-26/h16-17,26H,2-15,18-21,23H2,1H3/q+1
InChIKeyKOMGMBOUYVUBKU-UHFFFAOYSA-N
MW366.61 g/mol
LogP5.12
Rot. Bonds17

About 2-(1-amino-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol

2-(1-amino-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol (PubChem CID 161461467) has the molecular formula C22H44N3O+ and a molecular weight of 366.61 g/mol. Its IUPAC name is 2-(1-amino-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol.

Molecular Properties

Compound Name2-(1-amino-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
PubChem CID161461467
Molecular FormulaC22H44N3O+
Molecular Weight366.61 g/mol
Exact Mass366.35
IUPAC Name2-(1-amino-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
SMILESCCCCCCCCCCCCCCCC=CC1=NCC[N+]1(N)CCO
InChIInChI=1S/C22H44N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-18-19-25(22,23)20-21-26/h16-17,26H,2-15,18-21,23H2,1H3/q+1
InChIKeyKOMGMBOUYVUBKU-UHFFFAOYSA-N
XLogP5.12
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.61
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-ethyl-2-[(E)-non-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101329770
2-[1-ethyl-2-[(E)-henicos-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330750
2-[1-ethyl-2-[(E)-tetradec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330075
2-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330154
2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide
CID 67543652
1-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330140
1-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330406
sodium;3-[2-[(E)-heptadec-1-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-1-sulfonic acid;hydroxide
CID 133065551
2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride
CID 66926309
2-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride
CID 15651732
N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331593
2-[2-[(E)-tridec-1-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327588

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
The IUPAC name of 2-(1-amino-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol (CID 161461467) is 2-(1-amino-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol.
What is the SMILES notation for 2-(1-amino-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
The canonical SMILES for 2-(1-amino-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol is CCCCCCCCCCCCCCCC=CC1=NCC[N+]1(N)CCO.
What is the InChIKey of 2-(1-amino-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
The InChIKey is KOMGMBOUYVUBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-18-19-25(22,23)20-21-26/h16-17,26H,2-15,18-21,23H2,1H3/q+1.
What are the key properties of 2-(1-amino-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
2-(1-amino-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol has a molecular weight of 366.61 g/mol, XLogP of 5.12, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol is sourced from PubChem (CID 161461467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).