bis(trifluoromethylsulfonyl)azanide;methyl 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentanoate

C13H19F6N3O6S2 — CID 11670388

IUPACbis(trifluoromethylsulfonyl)azanide;methyl 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentanoate
SMILESCCC(C)C(C(=O)OC)n1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H19N2O2.C2F6NO4S2/c1-5-9(2)10(11(14)15-4)13-7-6-12(3)8-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-10H,5H2,1-4H3;/q+1;-1
InChIKeyRPXWPGHIIYSTFH-UHFFFAOYSA-N
MW491.43 g/mol
LogP2.13
Rot. Bonds6

About bis(trifluoromethylsulfonyl)azanide;methyl 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentanoate

bis(trifluoromethylsulfonyl)azanide;methyl 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentanoate (PubChem CID 11670388) has the molecular formula C13H19F6N3O6S2 and a molecular weight of 491.43 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;methyl 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentanoate.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;methyl 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentanoate
PubChem CID11670388
Molecular FormulaC13H19F6N3O6S2
Molecular Weight491.43 g/mol
Exact Mass491.06
IUPAC Namebis(trifluoromethylsulfonyl)azanide;methyl 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentanoate
SMILESCCC(C)C(C(=O)OC)n1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H19N2O2.C2F6NO4S2/c1-5-9(2)10(11(14)15-4)13-7-6-12(3)8-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-10H,5H2,1-4H3;/q+1;-1
InChIKeyRPXWPGHIIYSTFH-UHFFFAOYSA-N
XLogP2.13
TPSA117.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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;methyl 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentanoate?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;methyl 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentanoate (CID 11670388) is bis(trifluoromethylsulfonyl)azanide;methyl 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentanoate.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;methyl 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentanoate?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;methyl 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentanoate is CCC(C)C(C(=O)OC)n1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;methyl 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentanoate?
The InChIKey is RPXWPGHIIYSTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O2.C2F6NO4S2/c1-5-9(2)10(11(14)15-4)13-7-6-12(3)8-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-10H,5H2,1-4H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;methyl 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentanoate?
bis(trifluoromethylsulfonyl)azanide;methyl 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentanoate has a molecular weight of 491.43 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;methyl 3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentanoate is sourced from PubChem (CID 11670388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).