bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)acetic acid

C8H9F6N3O6S2 — CID 142739614

IUPACbis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)acetic acid
SMILESC[n+]1cc[nH]c1CC(=O)O.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H8N2O2.C2F6NO4S2/c1-8-3-2-7-5(8)4-6(9)10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-3H,4H2,1H3,(H,9,10);/q;-1/p+1
InChIKeyHBZZPLRCBQZAKF-UHFFFAOYSA-O
MW421.30 g/mol
LogP0.53
Rot. Bonds4

About bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)acetic acid

bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)acetic acid (PubChem CID 142739614) has the molecular formula C8H9F6N3O6S2 and a molecular weight of 421.30 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)acetic acid.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)acetic acid
PubChem CID142739614
Molecular FormulaC8H9F6N3O6S2
Molecular Weight421.30 g/mol
Exact Mass420.98
IUPAC Namebis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)acetic acid
SMILESC[n+]1cc[nH]c1CC(=O)O.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H8N2O2.C2F6NO4S2/c1-8-3-2-7-5(8)4-6(9)10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-3H,4H2,1H3,(H,9,10);/q;-1/p+1
InChIKeyHBZZPLRCBQZAKF-UHFFFAOYSA-O
XLogP0.53
TPSA139.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)acetic acid?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)acetic acid (CID 142739614) is bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)acetic acid.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)acetic acid?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)acetic acid is C[n+]1cc[nH]c1CC(=O)O.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)acetic acid?
The InChIKey is HBZZPLRCBQZAKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8N2O2.C2F6NO4S2/c1-8-3-2-7-5(8)4-6(9)10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-3H,4H2,1H3,(H,9,10);/q;-1/p+1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)acetic acid?
bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)acetic acid has a molecular weight of 421.30 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)acetic acid is sourced from PubChem (CID 142739614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).