bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid

C10H15F6N3O7S3 — CID 87059943

IUPACbis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
SMILESC[n+]1ccn(CCCCS(=O)(=O)O)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H14N2O3S.C2F6NO4S2/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,8H,2-4,7H2,1H3;/q;-1/p+1
InChIKeyPXYKADKIWNXJNF-UHFFFAOYSA-O
MW499.43 g/mol
LogP1.04
Rot. Bonds7

About bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid

bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid (PubChem CID 87059943) has the molecular formula C10H15F6N3O7S3 and a molecular weight of 499.43 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
PubChem CID87059943
Molecular FormulaC10H15F6N3O7S3
Molecular Weight499.43 g/mol
Exact Mass499.00
IUPAC Namebis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
SMILESC[n+]1ccn(CCCCS(=O)(=O)O)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H14N2O3S.C2F6NO4S2/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,8H,2-4,7H2,1H3;/q;-1/p+1
InChIKeyPXYKADKIWNXJNF-UHFFFAOYSA-O
XLogP1.04
TPSA145.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Decyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 12040509
1-Methyl-3-n-octylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12184591
1-Ethyl-3-methylimidazolium trifluoromethanesulfonate
CID 2758874
1-Butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11212667
1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11258643
1-Ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 11731903
1-Heptyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 12184590
1-Methyl-3-octadecylimidazolium bis(trifluoromethylsulfonyl)imide
CID 46191760
1-Dodecyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 53316407
1-Hexadecyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 60196375

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid (CID 87059943) is bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid is C[n+]1ccn(CCCCS(=O)(=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;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
The InChIKey is PXYKADKIWNXJNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N2O3S.C2F6NO4S2/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,8H,2-4,7H2,1H3;/q;-1/p+1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid?
bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid has a molecular weight of 499.43 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 87059943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).