(1Z)-6-(3-ethylimidazol-1-ium-1-yl)-N-(trifluoromethylsulfonyl)hexanimidate

C12H18F3N3O3S — CID 177480230

IUPAC(1Z)-6-(3-ethylimidazol-1-ium-1-yl)-N-(trifluoromethylsulfonyl)hexanimidate
SMILESCCn1cc[n+](CCCCC/C([O-])=N/S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H18F3N3O3S/c1-2-17-8-9-18(10-17)7-5-3-4-6-11(19)16-22(20,21)12(13,14)15/h8-10H,2-7H2,1H3
InChIKeyXAMPREZUHWGFDD-UHFFFAOYSA-N
MW341.36 g/mol
LogP0.96
Rot. Bonds8

About (1Z)-6-(3-ethylimidazol-1-ium-1-yl)-N-(trifluoromethylsulfonyl)hexanimidate

(1Z)-6-(3-ethylimidazol-1-ium-1-yl)-N-(trifluoromethylsulfonyl)hexanimidate (PubChem CID 177480230) has the molecular formula C12H18F3N3O3S and a molecular weight of 341.36 g/mol. Its IUPAC name is (1Z)-6-(3-ethylimidazol-1-ium-1-yl)-N-(trifluoromethylsulfonyl)hexanimidate.

Molecular Properties

Compound Name(1Z)-6-(3-ethylimidazol-1-ium-1-yl)-N-(trifluoromethylsulfonyl)hexanimidate
PubChem CID177480230
Molecular FormulaC12H18F3N3O3S
Molecular Weight341.36 g/mol
Exact Mass341.10
IUPAC Name(1Z)-6-(3-ethylimidazol-1-ium-1-yl)-N-(trifluoromethylsulfonyl)hexanimidate
SMILESCCn1cc[n+](CCCCC/C([O-])=N/S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H18F3N3O3S/c1-2-17-8-9-18(10-17)7-5-3-4-6-11(19)16-22(20,21)12(13,14)15/h8-10H,2-7H2,1H3
InChIKeyXAMPREZUHWGFDD-UHFFFAOYSA-N
XLogP0.96
TPSA78.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1Z)-N-(trifluoromethylsulfonyl)undecanimidate
CID 155621357
1-ethyl-3-nonadecylimidazol-3-ium
CID 87810884
1-ethyl-3-undecylimidazol-3-ium
CID 87807837
3-(3-ethylimidazol-1-ium-1-yl)propylsulfonyl-(trifluoromethylsulfonyl)azanide
CID 175784964
(E,1Z)-N-(trifluoromethylsulfonyl)octadec-9-enimidate
CID 155621297
1-butyl-3-ethylimidazol-1-ium
CID 10313448
4-(3-ethylimidazol-1-ium-1-yl)butanoic acid
CID 101204124
1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
CID 139468131
3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride
CID 101342298
dodecakis(1-butyl-3-ethylimidazol-1-ium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 173063485
4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
CID 11339599
1-butyl-3-decylimidazol-3-ium;hydrogen sulfate
CID 168720001

Frequently Asked Questions

What is the IUPAC name of (1Z)-6-(3-ethylimidazol-1-ium-1-yl)-N-(trifluoromethylsulfonyl)hexanimidate?
The IUPAC name of (1Z)-6-(3-ethylimidazol-1-ium-1-yl)-N-(trifluoromethylsulfonyl)hexanimidate (CID 177480230) is (1Z)-6-(3-ethylimidazol-1-ium-1-yl)-N-(trifluoromethylsulfonyl)hexanimidate.
What is the SMILES notation for (1Z)-6-(3-ethylimidazol-1-ium-1-yl)-N-(trifluoromethylsulfonyl)hexanimidate?
The canonical SMILES for (1Z)-6-(3-ethylimidazol-1-ium-1-yl)-N-(trifluoromethylsulfonyl)hexanimidate is CCn1cc[n+](CCCCC/C([O-])=N/S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (1Z)-6-(3-ethylimidazol-1-ium-1-yl)-N-(trifluoromethylsulfonyl)hexanimidate?
The InChIKey is XAMPREZUHWGFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3S/c1-2-17-8-9-18(10-17)7-5-3-4-6-11(19)16-22(20,21)12(13,14)15/h8-10H,2-7H2,1H3.
What are the key properties of (1Z)-6-(3-ethylimidazol-1-ium-1-yl)-N-(trifluoromethylsulfonyl)hexanimidate?
(1Z)-6-(3-ethylimidazol-1-ium-1-yl)-N-(trifluoromethylsulfonyl)hexanimidate has a molecular weight of 341.36 g/mol, XLogP of 0.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-6-(3-ethylimidazol-1-ium-1-yl)-N-(trifluoromethylsulfonyl)hexanimidate is sourced from PubChem (CID 177480230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).