bis(trifluoromethylsulfonyl)azanide;3-(3-methylimidazol-3-ium-1-yl)propanoic acid

C9H11F6N3O6S2 — CID 87556464

IUPACbis(trifluoromethylsulfonyl)azanide;3-(3-methylimidazol-3-ium-1-yl)propanoic acid
SMILESC[n+]1ccn(CCC(=O)O)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H10N2O2.C2F6NO4S2/c1-8-4-5-9(6-8)3-2-7(10)11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6H,2-3H2,1H3;/q;-1/p+1
InChIKeyAOPKGOJBOXJURP-UHFFFAOYSA-O
MW435.32 g/mol
LogP0.85
Rot. Bonds5

About bis(trifluoromethylsulfonyl)azanide;3-(3-methylimidazol-3-ium-1-yl)propanoic acid

bis(trifluoromethylsulfonyl)azanide;3-(3-methylimidazol-3-ium-1-yl)propanoic acid (PubChem CID 87556464) has the molecular formula C9H11F6N3O6S2 and a molecular weight of 435.32 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;3-(3-methylimidazol-3-ium-1-yl)propanoic acid.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;3-(3-methylimidazol-3-ium-1-yl)propanoic acid
PubChem CID87556464
Molecular FormulaC9H11F6N3O6S2
Molecular Weight435.32 g/mol
Exact Mass435.00
IUPAC Namebis(trifluoromethylsulfonyl)azanide;3-(3-methylimidazol-3-ium-1-yl)propanoic acid
SMILESC[n+]1ccn(CCC(=O)O)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H10N2O2.C2F6NO4S2/c1-8-4-5-9(6-8)3-2-7(10)11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6H,2-3H2,1H3;/q;-1/p+1
InChIKeyAOPKGOJBOXJURP-UHFFFAOYSA-O
XLogP0.85
TPSA128.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11258643
1-Ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 11731903
1-Methyl-3-propylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12040508
1-(2-Hydroxyethyl)-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12040512
1-Butyl-3-vinylimidazolium bis(trifluoromethylsulfonyl)imide
CID 24766550
1,3-Diethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 121235090
1-Butyl-3-ethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 121235110
1-Ethyl-3-vinylimidazolium bis(trifluoromethylsulfonyl)imide
CID 121235111
1-Ethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 121235109
(2,2,2-Trifluoroethyl)-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 12983283
[1-Hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium
CID 91806327

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;3-(3-methylimidazol-3-ium-1-yl)propanoic acid?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;3-(3-methylimidazol-3-ium-1-yl)propanoic acid (CID 87556464) is bis(trifluoromethylsulfonyl)azanide;3-(3-methylimidazol-3-ium-1-yl)propanoic acid.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;3-(3-methylimidazol-3-ium-1-yl)propanoic acid?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;3-(3-methylimidazol-3-ium-1-yl)propanoic acid is C[n+]1ccn(CCC(=O)O)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;3-(3-methylimidazol-3-ium-1-yl)propanoic acid?
The InChIKey is AOPKGOJBOXJURP-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10N2O2.C2F6NO4S2/c1-8-4-5-9(6-8)3-2-7(10)11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6H,2-3H2,1H3;/q;-1/p+1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;3-(3-methylimidazol-3-ium-1-yl)propanoic acid?
bis(trifluoromethylsulfonyl)azanide;3-(3-methylimidazol-3-ium-1-yl)propanoic acid has a molecular weight of 435.32 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;3-(3-methylimidazol-3-ium-1-yl)propanoic acid is sourced from PubChem (CID 87556464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).