N-[1-[1-ethyl-2-[(E)-heptadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide

C26H50N3O+ — CID 101331488

IUPACN-[1-[1-ethyl-2-[(E)-heptadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
SMILESCCCCCCC/C=C/CCCCCCCCC1=NCC[N+]1(CC)C(C)NC(C)=O
InChIInChI=1S/C26H49N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-27-22-23-29(26,6-2)24(3)28-25(4)30/h12-13,24H,5-11,14-23H2,1-4H3/p+1/b13-12+
InChIKeyLZRMTRTWAWZOLU-OUKQBFOZSA-O
MW420.71 g/mol
LogP6.75
Rot. Bonds18

About N-[1-[1-ethyl-2-[(E)-heptadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide

N-[1-[1-ethyl-2-[(E)-heptadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide (PubChem CID 101331488) has the molecular formula C26H50N3O+ and a molecular weight of 420.71 g/mol. Its IUPAC name is N-[1-[1-ethyl-2-[(E)-heptadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[1-ethyl-2-[(E)-heptadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
PubChem CID101331488
Molecular FormulaC26H50N3O+
Molecular Weight420.71 g/mol
Exact Mass420.39
IUPAC NameN-[1-[1-ethyl-2-[(E)-heptadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
SMILESCCCCCCC/C=C/CCCCCCCCC1=NCC[N+]1(CC)C(C)NC(C)=O
InChIInChI=1S/C26H49N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-27-22-23-29(26,6-2)24(3)28-25(4)30/h12-13,24H,5-11,14-23H2,1-4H3/p+1/b13-12+
InChIKeyLZRMTRTWAWZOLU-OUKQBFOZSA-O
XLogP6.75
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.71
LogP ≤ 56.75
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)-hexadec-6-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331395
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)-icos-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331788
N-[1-[1-ethyl-2-[(E)-octadec-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331589
N-[1-[1-ethyl-2-[(E)-pentadec-13-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331318
N-[1-[1-ethyl-2-[(E)-tridec-2-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331157
N-[1-(1-ethyl-2-hept-6-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide
CID 101330855
1-[1-ethyl-2-[(E)-icos-14-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330629
N-[1-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331576

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-ethyl-2-[(E)-heptadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?
The IUPAC name of N-[1-[1-ethyl-2-[(E)-heptadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide (CID 101331488) is N-[1-[1-ethyl-2-[(E)-heptadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[1-[1-ethyl-2-[(E)-heptadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?
The canonical SMILES for N-[1-[1-ethyl-2-[(E)-heptadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide is CCCCCCC/C=C/CCCCCCCCC1=NCC[N+]1(CC)C(C)NC(C)=O.
What is the InChIKey of N-[1-[1-ethyl-2-[(E)-heptadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?
The InChIKey is LZRMTRTWAWZOLU-OUKQBFOZSA-O. The full InChI is InChI=1S/C26H49N3O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-27-22-23-29(26,6-2)24(3)28-25(4)30/h12-13,24H,5-11,14-23H2,1-4H3/p+1/b13-12+.
What are the key properties of N-[1-[1-ethyl-2-[(E)-heptadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?
N-[1-[1-ethyl-2-[(E)-heptadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide has a molecular weight of 420.71 g/mol, XLogP of 6.75, 18 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)-heptadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide is sourced from PubChem (CID 101331488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).