N-[1-[1-ethyl-2-[(E)-tridec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide

C22H42N3O+ — CID 101331157

IUPACN-[1-[1-ethyl-2-[(E)-tridec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
SMILESCCCCCCCCCC/C=C/CC1=NCC[N+]1(CC)C(C)NC(C)=O
InChIInChI=1S/C22H41N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-25(22,6-2)20(3)24-21(4)26/h15-16,20H,5-14,17-19H2,1-4H3/p+1/b16-15+
InChIKeyFJUXQRCKKRGZCH-FOCLMDBBSA-O
MW364.60 g/mol
LogP5.19
Rot. Bonds14

About N-[1-[1-ethyl-2-[(E)-tridec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide

N-[1-[1-ethyl-2-[(E)-tridec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide (PubChem CID 101331157) has the molecular formula C22H42N3O+ and a molecular weight of 364.60 g/mol. Its IUPAC name is N-[1-[1-ethyl-2-[(E)-tridec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[1-ethyl-2-[(E)-tridec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
PubChem CID101331157
Molecular FormulaC22H42N3O+
Molecular Weight364.60 g/mol
Exact Mass364.33
IUPAC NameN-[1-[1-ethyl-2-[(E)-tridec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
SMILESCCCCCCCCCC/C=C/CC1=NCC[N+]1(CC)C(C)NC(C)=O
InChIInChI=1S/C22H41N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-25(22,6-2)20(3)24-21(4)26/h15-16,20H,5-14,17-19H2,1-4H3/p+1/b16-15+
InChIKeyFJUXQRCKKRGZCH-FOCLMDBBSA-O
XLogP5.19
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 55.19
H-Bond Donors ≤ 51
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

N-[1-[1-ethyl-2-[(E)-tetradec-5-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331232
N-[1-[1-ethyl-2-[(E)-icos-13-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331798
N-[1-[1-ethyl-2-[(E)-heptadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331488
N-[1-[1-ethyl-2-[(E)-hexadec-6-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331395
N-[1-[1-ethyl-2-[(E)-icos-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331788
N-[1-[1-ethyl-2-[(E)-tetradec-7-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331234
N-[1-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331096
N-[1-[1-ethyl-2-[(E)-octadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331589
1-[1-ethyl-2-[(E)-octadec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330407
N-[1-[1-ethyl-2-[(E)-nonadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331678
N-[1-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331576
N-[1-[1-ethyl-2-[(E)-pentadec-13-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331318

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-ethyl-2-[(E)-tridec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?
The IUPAC name of N-[1-[1-ethyl-2-[(E)-tridec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide (CID 101331157) is N-[1-[1-ethyl-2-[(E)-tridec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[1-[1-ethyl-2-[(E)-tridec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?
The canonical SMILES for N-[1-[1-ethyl-2-[(E)-tridec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide is CCCCCCCCCC/C=C/CC1=NCC[N+]1(CC)C(C)NC(C)=O.
What is the InChIKey of N-[1-[1-ethyl-2-[(E)-tridec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?
The InChIKey is FJUXQRCKKRGZCH-FOCLMDBBSA-O. The full InChI is InChI=1S/C22H41N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-25(22,6-2)20(3)24-21(4)26/h15-16,20H,5-14,17-19H2,1-4H3/p+1/b16-15+.
What are the key properties of N-[1-[1-ethyl-2-[(E)-tridec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?
N-[1-[1-ethyl-2-[(E)-tridec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide has a molecular weight of 364.60 g/mol, XLogP of 5.19, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-ethyl-2-[(E)-tridec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide is sourced from PubChem (CID 101331157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).