bis(trifluoromethylsulfonyl)azanide;2-hydroxyethyl-dimethyl-propylazanium

C9H18F6N2O5S2 — CID 131742272

IUPACbis(trifluoromethylsulfonyl)azanide;2-hydroxyethyl-dimethyl-propylazanium
SMILESCCC[N+](C)(C)CCO.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H18NO.C2F6NO4S2/c1-4-5-8(2,3)6-7-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H,4-7H2,1-3H3;/q+1;-1
InChIKeyQTRHENYSRGJNTG-UHFFFAOYSA-N
MW412.37 g/mol
LogP1.52
Rot. Bonds6

About bis(trifluoromethylsulfonyl)azanide;2-hydroxyethyl-dimethyl-propylazanium

bis(trifluoromethylsulfonyl)azanide;2-hydroxyethyl-dimethyl-propylazanium (PubChem CID 131742272) has the molecular formula C9H18F6N2O5S2 and a molecular weight of 412.37 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;2-hydroxyethyl-dimethyl-propylazanium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;2-hydroxyethyl-dimethyl-propylazanium
PubChem CID131742272
Molecular FormulaC9H18F6N2O5S2
Molecular Weight412.37 g/mol
Exact Mass412.06
IUPAC Namebis(trifluoromethylsulfonyl)azanide;2-hydroxyethyl-dimethyl-propylazanium
SMILESCCC[N+](C)(C)CCO.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H18NO.C2F6NO4S2/c1-4-5-8(2,3)6-7-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H,4-7H2,1-3H3;/q+1;-1
InChIKeyQTRHENYSRGJNTG-UHFFFAOYSA-N
XLogP1.52
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-hydroxyethyl-dimethyl-propylazanium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-hydroxyethyl-dimethyl-propylazanium (CID 131742272) is bis(trifluoromethylsulfonyl)azanide;2-hydroxyethyl-dimethyl-propylazanium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;2-hydroxyethyl-dimethyl-propylazanium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;2-hydroxyethyl-dimethyl-propylazanium is CCC[N+](C)(C)CCO.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;2-hydroxyethyl-dimethyl-propylazanium?
The InChIKey is QTRHENYSRGJNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18NO.C2F6NO4S2/c1-4-5-8(2,3)6-7-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H,4-7H2,1-3H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;2-hydroxyethyl-dimethyl-propylazanium?
bis(trifluoromethylsulfonyl)azanide;2-hydroxyethyl-dimethyl-propylazanium has a molecular weight of 412.37 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;2-hydroxyethyl-dimethyl-propylazanium is sourced from PubChem (CID 131742272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).