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

C9H11F6N3O6S2 — CID 87478629

IUPACbis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)propanoic acid
SMILESCC(C(=O)O)c1[nH]cc[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H10N2O2.C2F6NO4S2/c1-5(7(10)11)6-8-3-4-9(6)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-5H,1-2H3,(H,10,11);/q;-1/p+1
InChIKeyILWNIVUUQKYUCH-UHFFFAOYSA-O
MW435.32 g/mol
LogP1.09
Rot. Bonds4

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

bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)propanoic acid (PubChem CID 87478629) has the molecular formula C9H11F6N3O6S2 and a molecular weight of 435.32 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)propanoic acid.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)propanoic acid
PubChem CID87478629
Molecular FormulaC9H11F6N3O6S2
Molecular Weight435.32 g/mol
Exact Mass435.00
IUPAC Namebis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)propanoic acid
SMILESCC(C(=O)O)c1[nH]cc[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H10N2O2.C2F6NO4S2/c1-5(7(10)11)6-8-3-4-9(6)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-5H,1-2H3,(H,10,11);/q;-1/p+1
InChIKeyILWNIVUUQKYUCH-UHFFFAOYSA-O
XLogP1.09
TPSA139.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)propanoic acid?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)propanoic acid (CID 87478629) is bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)propanoic acid.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)propanoic acid?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)propanoic acid is CC(C(=O)O)c1[nH]cc[n+]1C.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)propanoic acid?
The InChIKey is ILWNIVUUQKYUCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10N2O2.C2F6NO4S2/c1-5(7(10)11)6-8-3-4-9(6)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-5H,1-2H3,(H,10,11);/q;-1/p+1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)propanoic acid?
bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)propanoic acid has a molecular weight of 435.32 g/mol, XLogP of 1.09, 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)propanoic acid is sourced from PubChem (CID 87478629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).