N-[2-[3-ethyl-2-[(E)-tridec-7-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

C22H42N3O+ — CID 101331198

IUPACN-[2-[3-ethyl-2-[(E)-tridec-7-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
SMILESCCCCC/C=C/CCCCCCC1N=CC[N+]1(CC)CCNC(C)=O
InChIInChI=1S/C22H41N3O/c1-4-6-7-8-9-10-11-12-13-14-15-16-22-24-18-20-25(22,5-2)19-17-23-21(3)26/h9-10,18,22H,4-8,11-17,19-20H2,1-3H3/p+1/b10-9+
InChIKeyICMVEGAUUNTFET-MDZDMXLPSA-O
MW364.60 g/mol
LogP4.85
Rot. Bonds15

About N-[2-[3-ethyl-2-[(E)-tridec-7-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide

N-[2-[3-ethyl-2-[(E)-tridec-7-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (PubChem CID 101331198) has the molecular formula C22H42N3O+ and a molecular weight of 364.60 g/mol. Its IUPAC name is N-[2-[3-ethyl-2-[(E)-tridec-7-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-ethyl-2-[(E)-tridec-7-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
PubChem CID101331198
Molecular FormulaC22H42N3O+
Molecular Weight364.60 g/mol
Exact Mass364.33
IUPAC NameN-[2-[3-ethyl-2-[(E)-tridec-7-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
SMILESCCCCC/C=C/CCCCCCC1N=CC[N+]1(CC)CCNC(C)=O
InChIInChI=1S/C22H41N3O/c1-4-6-7-8-9-10-11-12-13-14-15-16-22-24-18-20-25(22,5-2)19-17-23-21(3)26/h9-10,18,22H,4-8,11-17,19-20H2,1-3H3/p+1/b10-9+
InChIKeyICMVEGAUUNTFET-MDZDMXLPSA-O
XLogP4.85
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.60
LogP ≤ 54.85
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)-pentadec-12-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331359
2-[3-ethyl-2-[(E)-heptadec-9-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330366
2-[3-ethyl-2-[(E)-icos-11-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330683
2-[3-ethyl-2-[(E)-henicos-14-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330803
2-[3-ethyl-2-[(E)-hexadec-8-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330276
2-[3-ethyl-2-[(E)-henicos-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330794
2-[3-ethyl-2-[(E)-nonadec-5-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330566

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-ethyl-2-[(E)-tridec-7-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[3-ethyl-2-[(E)-tridec-7-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide (CID 101331198) is N-[2-[3-ethyl-2-[(E)-tridec-7-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-ethyl-2-[(E)-tridec-7-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[3-ethyl-2-[(E)-tridec-7-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is CCCCC/C=C/CCCCCCC1N=CC[N+]1(CC)CCNC(C)=O.
What is the InChIKey of N-[2-[3-ethyl-2-[(E)-tridec-7-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
The InChIKey is ICMVEGAUUNTFET-MDZDMXLPSA-O. The full InChI is InChI=1S/C22H41N3O/c1-4-6-7-8-9-10-11-12-13-14-15-16-22-24-18-20-25(22,5-2)19-17-23-21(3)26/h9-10,18,22H,4-8,11-17,19-20H2,1-3H3/p+1/b10-9+.
What are the key properties of N-[2-[3-ethyl-2-[(E)-tridec-7-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide?
N-[2-[3-ethyl-2-[(E)-tridec-7-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide has a molecular weight of 364.60 g/mol, XLogP of 4.85, 15 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)-tridec-7-enyl]-2,4-dihydroimidazol-3-ium-3-yl]ethyl]acetamide is sourced from PubChem (CID 101331198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).