N-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide

C21H40N3O+ — CID 101331107

IUPACN-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
SMILESCCCC/C=C/CCCCCCC1=NCC[N+]1(CC)CCNC(C)=O
InChIInChI=1S/C21H39N3O/c1-4-6-7-8-9-10-11-12-13-14-15-21-23-17-19-24(21,5-2)18-16-22-20(3)25/h8-9H,4-7,10-19H2,1-3H3/p+1/b9-8+
InChIKeyAPMKLNXERFSYCV-CMDGGOBGSA-O
MW350.57 g/mol
LogP4.46
Rot. Bonds14

About N-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide

N-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide (PubChem CID 101331107) has the molecular formula C21H40N3O+ and a molecular weight of 350.57 g/mol. Its IUPAC name is N-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
PubChem CID101331107
Molecular FormulaC21H40N3O+
Molecular Weight350.57 g/mol
Exact Mass350.32
IUPAC NameN-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
SMILESCCCC/C=C/CCCCCCC1=NCC[N+]1(CC)CCNC(C)=O
InChIInChI=1S/C21H39N3O/c1-4-6-7-8-9-10-11-12-13-14-15-21-23-17-19-24(21,5-2)18-16-22-20(3)25/h8-9H,4-7,10-19H2,1-3H3/p+1/b9-8+
InChIKeyAPMKLNXERFSYCV-CMDGGOBGSA-O
XLogP4.46
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.57
LogP ≤ 54.46
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-[1-ethyl-2-[(E)-octadec-13-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331605
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-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)-tridec-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331170
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-icos-19-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide
CID 101331823
N-[2-(2-dodec-11-enyl-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]acetamide
CID 101331111
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-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331593

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide (CID 101331107) is N-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide is CCCC/C=C/CCCCCCC1=NCC[N+]1(CC)CCNC(C)=O.
What is the InChIKey of N-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?
The InChIKey is APMKLNXERFSYCV-CMDGGOBGSA-O. The full InChI is InChI=1S/C21H39N3O/c1-4-6-7-8-9-10-11-12-13-14-15-21-23-17-19-24(21,5-2)18-16-22-20(3)25/h8-9H,4-7,10-19H2,1-3H3/p+1/b9-8+.
What are the key properties of N-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?
N-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide has a molecular weight of 350.57 g/mol, XLogP of 4.46, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(E)-dodec-7-enyl]-1-ethyl-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide is sourced from PubChem (CID 101331107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).