N-[2-(1-ethyl-2-icos-19-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide

C29H56N3O+ — CID 101331823

IUPACN-[2-(1-ethyl-2-icos-19-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide
SMILESC=CCCCCCCCCCCCCCCCCCCC1=NCC[N+]1(CC)CCNC(C)=O
InChIInChI=1S/C29H55N3O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-31-25-27-32(29,5-2)26-24-30-28(3)33/h4H,1,5-27H2,2-3H3/p+1
InChIKeyMEZLRSXVPITCEE-UHFFFAOYSA-O
MW462.79 g/mol
LogP7.58
Rot. Bonds23

About N-[2-(1-ethyl-2-icos-19-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide

N-[2-(1-ethyl-2-icos-19-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide (PubChem CID 101331823) has the molecular formula C29H56N3O+ and a molecular weight of 462.79 g/mol. Its IUPAC name is N-[2-(1-ethyl-2-icos-19-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(1-ethyl-2-icos-19-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide
PubChem CID101331823
Molecular FormulaC29H56N3O+
Molecular Weight462.79 g/mol
Exact Mass462.44
IUPAC NameN-[2-(1-ethyl-2-icos-19-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide
SMILESC=CCCCCCCCCCCCCCCCCCCC1=NCC[N+]1(CC)CCNC(C)=O
InChIInChI=1S/C29H55N3O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-31-25-27-32(29,5-2)26-24-30-28(3)33/h4H,1,5-27H2,2-3H3/p+1
InChIKeyMEZLRSXVPITCEE-UHFFFAOYSA-O
XLogP7.58
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.79
LogP ≤ 57.58
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-[2-(2-dodec-11-enyl-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide
CID 101331111
N-[2-[1-ethyl-2-[(E)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331601
N-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331107
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
N-[2-[1-ethyl-2-[(E)-octadec-13-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331605
N-[2-[1-ethyl-2-[(E)-henicos-18-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331937
N-[2-[1-ethyl-2-[(E)-nonadec-16-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331711
N-[2-[2-[(E)-dodec-10-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331110
N-[2-[1-ethyl-2-[(E)-tridec-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331170
N-[1-(1-ethyl-2-hept-6-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide
CID 101330855
N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331593

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-ethyl-2-icos-19-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide?
The IUPAC name of N-[2-(1-ethyl-2-icos-19-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide (CID 101331823) is N-[2-(1-ethyl-2-icos-19-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(1-ethyl-2-icos-19-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(1-ethyl-2-icos-19-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide is C=CCCCCCCCCCCCCCCCCCCC1=NCC[N+]1(CC)CCNC(C)=O.
What is the InChIKey of N-[2-(1-ethyl-2-icos-19-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide?
The InChIKey is MEZLRSXVPITCEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H55N3O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-31-25-27-32(29,5-2)26-24-30-28(3)33/h4H,1,5-27H2,2-3H3/p+1.
What are the key properties of N-[2-(1-ethyl-2-icos-19-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide?
N-[2-(1-ethyl-2-icos-19-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide has a molecular weight of 462.79 g/mol, XLogP of 7.58, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-ethyl-2-icos-19-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide is sourced from PubChem (CID 101331823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).