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

C16H30N3O+ — CID 101330856

IUPACN-[2-[1-ethyl-2-[(E)-hept-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
SMILESCCCCC/C=C/C1=NCC[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/h9-10H,4-8,11-14H2,1-3H3/p+1/b10-9+
InChIKeyXZVSQRSDYUKCFY-MDZDMXLPSA-O
MW280.44 g/mol
LogP2.51
Rot. Bonds9

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

N-[2-[1-ethyl-2-[(E)-hept-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide (PubChem CID 101330856) has the molecular formula C16H30N3O+ and a molecular weight of 280.44 g/mol. Its IUPAC name is N-[2-[1-ethyl-2-[(E)-hept-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[1-ethyl-2-[(E)-hept-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
PubChem CID101330856
Molecular FormulaC16H30N3O+
Molecular Weight280.44 g/mol
Exact Mass280.24
IUPAC NameN-[2-[1-ethyl-2-[(E)-hept-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
SMILESCCCCC/C=C/C1=NCC[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/h9-10H,4-8,11-14H2,1-3H3/p+1/b10-9+
InChIKeyXZVSQRSDYUKCFY-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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331593
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)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331601
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)-tridec-3-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331170
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)-octadec-13-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331605
2-[1-ethyl-2-[(E)-non-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101329770
2-[1-ethyl-2-[(E)-henicos-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330750
2-[1-ethyl-2-[(E)-tetradec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330075
2-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330154
2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide
CID 67543652

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-ethyl-2-[(E)-hept-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[1-ethyl-2-[(E)-hept-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide (CID 101330856) is N-[2-[1-ethyl-2-[(E)-hept-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[1-ethyl-2-[(E)-hept-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[1-ethyl-2-[(E)-hept-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide is CCCCC/C=C/C1=NCC[N+]1(CC)CCNC(C)=O.
What is the InChIKey of N-[2-[1-ethyl-2-[(E)-hept-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?
The InChIKey is XZVSQRSDYUKCFY-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/h9-10H,4-8,11-14H2,1-3H3/p+1/b10-9+.
What are the key properties of N-[2-[1-ethyl-2-[(E)-hept-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide?
N-[2-[1-ethyl-2-[(E)-hept-1-enyl]-4,5-dihydroimidazol-1-ium-1-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-[1-ethyl-2-[(E)-hept-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide is sourced from PubChem (CID 101330856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).