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

C17H32N3O+ — CID 101330900

IUPACN-[1-[3-ethyl-2-[(E)-oct-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
SMILESCCCCCC/C=C/C1N=CC[N+]1(CC)C(C)NC(C)=O
InChIInChI=1S/C17H31N3O/c1-5-7-8-9-10-11-12-17-18-13-14-20(17,6-2)15(3)19-16(4)21/h11-13,15,17H,5-10,14H2,1-4H3/p+1/b12-11+
InChIKeyWFIAVPKDNCMNNY-VAWYXSNFSA-O
MW294.46 g/mol
LogP3.24
Rot. Bonds9

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

N-[1-[3-ethyl-2-[(E)-oct-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (PubChem CID 101330900) has the molecular formula C17H32N3O+ and a molecular weight of 294.46 g/mol. Its IUPAC name is N-[1-[3-ethyl-2-[(E)-oct-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-ethyl-2-[(E)-oct-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
PubChem CID101330900
Molecular FormulaC17H32N3O+
Molecular Weight294.46 g/mol
Exact Mass294.25
IUPAC NameN-[1-[3-ethyl-2-[(E)-oct-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
SMILESCCCCCC/C=C/C1N=CC[N+]1(CC)C(C)NC(C)=O
InChIInChI=1S/C17H31N3O/c1-5-7-8-9-10-11-12-17-18-13-14-20(17,6-2)15(3)19-16(4)21/h11-13,15,17H,5-10,14H2,1-4H3/p+1/b12-11+
InChIKeyWFIAVPKDNCMNNY-VAWYXSNFSA-O
XLogP3.24
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.24
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

1-[3-ethyl-2-[(E)-hexadec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330254
N-[1-[3-ethyl-2-[(E)-nonadec-3-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331716
N-[1-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331718
N-[1-[3-ethyl-2-[(E)-henicos-10-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331949
N-[1-[3-ethyl-2-[(E)-nonadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331721
N-[1-[3-ethyl-2-[(E)-icos-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331835
N-[1-[3-ethyl-2-[(E)-henicos-14-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331953
N-[1-[3-ethyl-2-[(E)-nonadec-14-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331727
N-[1-[3-ethyl-2-[(E)-non-7-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101330950
N-[1-[3-ethyl-2-[(E)-tetradec-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331264
N-[2-[3-ethyl-2-[(E)-hept-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101330868
2-[3-ethyl-2-[(E)-tridec-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330026

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-ethyl-2-[(E)-oct-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
The IUPAC name of N-[1-[3-ethyl-2-[(E)-oct-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (CID 101330900) is N-[1-[3-ethyl-2-[(E)-oct-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[1-[3-ethyl-2-[(E)-oct-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
The canonical SMILES for N-[1-[3-ethyl-2-[(E)-oct-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is CCCCCC/C=C/C1N=CC[N+]1(CC)C(C)NC(C)=O.
What is the InChIKey of N-[1-[3-ethyl-2-[(E)-oct-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
The InChIKey is WFIAVPKDNCMNNY-VAWYXSNFSA-O. The full InChI is InChI=1S/C17H31N3O/c1-5-7-8-9-10-11-12-17-18-13-14-20(17,6-2)15(3)19-16(4)21/h11-13,15,17H,5-10,14H2,1-4H3/p+1/b12-11+.
What are the key properties of N-[1-[3-ethyl-2-[(E)-oct-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
N-[1-[3-ethyl-2-[(E)-oct-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide has a molecular weight of 294.46 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-ethyl-2-[(E)-oct-1-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is sourced from PubChem (CID 101330900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).