N-[2-[3-ethyl-2-[(E)-hept-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

C16H30N3O+ — CID 101330868

IUPACN-[2-[3-ethyl-2-[(E)-hept-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
SMILESCCCCC/C=C/C1N=CC[N+]1(CC)CCNC(C)=O
InChIInChI=1S/C16H29N3O/c1-4-6-7-8-9-10-16-18-12-14-19(16,5-2)13-11-17-15(3)20/h9-10,12,16H,4-8,11,13-14H2,1-3H3/p+1/b10-9+
InChIKeyPRJNZYZAAFKNEO-MDZDMXLPSA-O
MW280.44 g/mol
LogP2.51
Rot. Bonds9

About N-[2-[3-ethyl-2-[(E)-hept-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

N-[2-[3-ethyl-2-[(E)-hept-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (PubChem CID 101330868) has the molecular formula C16H30N3O+ and a molecular weight of 280.44 g/mol. Its IUPAC name is N-[2-[3-ethyl-2-[(E)-hept-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-ethyl-2-[(E)-hept-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
PubChem CID101330868
Molecular FormulaC16H30N3O+
Molecular Weight280.44 g/mol
Exact Mass280.24
IUPAC NameN-[2-[3-ethyl-2-[(E)-hept-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
SMILESCCCCC/C=C/C1N=CC[N+]1(CC)CCNC(C)=O
InChIInChI=1S/C16H29N3O/c1-4-6-7-8-9-10-16-18-12-14-19(16,5-2)13-11-17-15(3)20/h9-10,12,16H,4-8,11,13-14H2,1-3H3/p+1/b10-9+
InChIKeyPRJNZYZAAFKNEO-MDZDMXLPSA-O
XLogP2.51
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.51
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-[3-ethyl-2-[(E)-pentadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331355
N-[2-[3-ethyl-2-[(E)-heptadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331532
N-[2-[3-ethyl-2-[(E)-nonadec-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331742
N-[2-[3-ethyl-2-[(E)-henicos-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331971
N-[2-[2-[(E)-dodec-6-enyl]-3-ethyl-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331128
N-[2-[3-ethyl-2-[(E)-tridec-7-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331198
2-[3-ethyl-2-[(E)-tridec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330026
N-[2-[3-ethyl-2-[(E)-pentadec-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331359
N-[1-[3-ethyl-2-[(E)-oct-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101330900
2-[3-ethyl-2-[(E)-hexadec-2-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330270
2-[3-ethyl-2-[(E)-nonadec-2-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330563
1-[3-ethyl-2-[(E)-hexadec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330254

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-ethyl-2-[(E)-hept-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[3-ethyl-2-[(E)-hept-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (CID 101330868) is N-[2-[3-ethyl-2-[(E)-hept-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-ethyl-2-[(E)-hept-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[3-ethyl-2-[(E)-hept-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is CCCCC/C=C/C1N=CC[N+]1(CC)CCNC(C)=O.
What is the InChIKey of N-[2-[3-ethyl-2-[(E)-hept-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
The InChIKey is PRJNZYZAAFKNEO-MDZDMXLPSA-O. The full InChI is InChI=1S/C16H29N3O/c1-4-6-7-8-9-10-16-18-12-14-19(16,5-2)13-11-17-15(3)20/h9-10,12,16H,4-8,11,13-14H2,1-3H3/p+1/b10-9+.
What are the key properties of N-[2-[3-ethyl-2-[(E)-hept-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
N-[2-[3-ethyl-2-[(E)-hept-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide has a molecular weight of 280.44 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-ethyl-2-[(E)-hept-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is sourced from PubChem (CID 101330868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).