3-(3-ethylimidazol-1-ium-1-yl)propylsulfonyl-(trifluoromethylsulfonyl)azanide

C9H14F3N3O4S2 — CID 175784964

IUPAC3-(3-ethylimidazol-1-ium-1-yl)propylsulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCn1cc[n+](CCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H14F3N3O4S2/c1-2-14-5-6-15(8-14)4-3-7-20(16,17)13-21(18,19)9(10,11)12/h5-6,8H,2-4,7H2,1H3
InChIKeyRGAJAYKLGOSUCG-UHFFFAOYSA-N
MW349.36 g/mol
LogP0.74
Rot. Bonds7

About 3-(3-ethylimidazol-1-ium-1-yl)propylsulfonyl-(trifluoromethylsulfonyl)azanide

3-(3-ethylimidazol-1-ium-1-yl)propylsulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 175784964) has the molecular formula C9H14F3N3O4S2 and a molecular weight of 349.36 g/mol. Its IUPAC name is 3-(3-ethylimidazol-1-ium-1-yl)propylsulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name3-(3-ethylimidazol-1-ium-1-yl)propylsulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID175784964
Molecular FormulaC9H14F3N3O4S2
Molecular Weight349.36 g/mol
Exact Mass349.04
IUPAC Name3-(3-ethylimidazol-1-ium-1-yl)propylsulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCn1cc[n+](CCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H14F3N3O4S2/c1-2-14-5-6-15(8-14)4-3-7-20(16,17)13-21(18,19)9(10,11)12/h5-6,8H,2-4,7H2,1H3
InChIKeyRGAJAYKLGOSUCG-UHFFFAOYSA-N
XLogP0.74
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium)
CID 139195180
3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride
CID 101342298
bis(trifluoromethylsulfonyl)azanide;chloro-[(3-ethylimidazol-1-ium-1-yl)methyl]-dimethylsilane
CID 153323816
1-butyl-3-ethylimidazol-1-ium
CID 10313448
1-ethyl-3-(2-propylsulfonylethyl)imidazol-3-ium
CID 123248524
(1Z)-6-(3-ethylimidazol-1-ium-1-yl)-N-(trifluoromethylsulfonyl)hexanimidate
CID 177480230
bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethyl-diphenylphosphane
CID 24766648
1-ethyl-3-nonadecylimidazol-3-ium
CID 87810884
decylsulfonyl(trifluoromethylsulfonyl)azanide
CID 59998584
1-ethyl-3-undecylimidazol-3-ium
CID 87807837
4-(3-ethylimidazol-1-ium-1-yl)butanoic acid
CID 101204124
bis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium
CID 156755275

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylimidazol-1-ium-1-yl)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of 3-(3-ethylimidazol-1-ium-1-yl)propylsulfonyl-(trifluoromethylsulfonyl)azanide (CID 175784964) is 3-(3-ethylimidazol-1-ium-1-yl)propylsulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 3-(3-ethylimidazol-1-ium-1-yl)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 3-(3-ethylimidazol-1-ium-1-yl)propylsulfonyl-(trifluoromethylsulfonyl)azanide is CCn1cc[n+](CCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 3-(3-ethylimidazol-1-ium-1-yl)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is RGAJAYKLGOSUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O4S2/c1-2-14-5-6-15(8-14)4-3-7-20(16,17)13-21(18,19)9(10,11)12/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 3-(3-ethylimidazol-1-ium-1-yl)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
3-(3-ethylimidazol-1-ium-1-yl)propylsulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 349.36 g/mol, XLogP of 0.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylimidazol-1-ium-1-yl)propylsulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 175784964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).