2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine

C22H46N3+ — CID 90169372

IUPAC2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine
SMILESCCCCCCCCCCCCCCCC1=NCC[N+]1(CC)CCN
InChIInChI=1S/C22H46N3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22,4-2)20-18-23/h3-21,23H2,1-2H3/q+1
InChIKeyUJMUUSLFFOFCGJ-UHFFFAOYSA-N
MW352.63 g/mol
LogP5.68
Rot. Bonds17

About 2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine

2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine (PubChem CID 90169372) has the molecular formula C22H46N3+ and a molecular weight of 352.63 g/mol. Its IUPAC name is 2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine.

Molecular Properties

Compound Name2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine
PubChem CID90169372
Molecular FormulaC22H46N3+
Molecular Weight352.63 g/mol
Exact Mass352.37
IUPAC Name2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine
SMILESCCCCCCCCCCCCCCCC1=NCC[N+]1(CC)CCN
InChIInChI=1S/C22H46N3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22,4-2)20-18-23/h3-21,23H2,1-2H3/q+1
InChIKeyUJMUUSLFFOFCGJ-UHFFFAOYSA-N
XLogP5.68
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.63
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-ethyl-2-[(E)-tetradec-5-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330079
N'-[2-[1-[6-[1-[2-(2-aminoethylamino)ethyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]hexyl]-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]ethane-1,2-diamine dibromide
CID 175685469
2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330758
2-[1-ethyl-2-[(E)-heptadec-6-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330333
2-[1-ethyl-2-[(E)-henicos-12-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330761
2-[1-ethyl-2-[(E)-heptadec-12-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330338
N-[2-[1-ethyl-2-[(E)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331601
N-[2-[1-ethyl-2-[(E)-henicos-11-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331930
N-[2-[1-ethyl-2-[(E)-icos-6-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331810
2-[1-ethyl-2-[(E)-heptadec-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330330
2-[1-ethyl-2-[(E)-pentadec-12-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330165
2-[1-ethyl-2-[(E)-undec-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101329876

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine?
The IUPAC name of 2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine (CID 90169372) is 2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine.
What is the SMILES notation for 2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine?
The canonical SMILES for 2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine is CCCCCCCCCCCCCCCC1=NCC[N+]1(CC)CCN.
What is the InChIKey of 2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine?
The InChIKey is UJMUUSLFFOFCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22,4-2)20-18-23/h3-21,23H2,1-2H3/q+1.
What are the key properties of 2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine?
2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine has a molecular weight of 352.63 g/mol, XLogP of 5.68, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine is sourced from PubChem (CID 90169372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).