bis(trifluoromethylsulfonyl)azanide;butyl-tert-butyl-propan-2-ylazanium

C13H26F6N2O4S2 — CID 134716439

IUPACbis(trifluoromethylsulfonyl)azanide;butyl-tert-butyl-propan-2-ylazanium
SMILESCCCC[NH+](C(C)C)C(C)(C)C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H25N.C2F6NO4S2/c1-7-8-9-12(10(2)3)11(4,5)6;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h10H,7-9H2,1-6H3;/q;-1/p+1
InChIKeyWLYUTPOCHUCHRU-UHFFFAOYSA-O
MW452.48 g/mol
LogP2.94
Rot. Bonds6

About bis(trifluoromethylsulfonyl)azanide;butyl-tert-butyl-propan-2-ylazanium

bis(trifluoromethylsulfonyl)azanide;butyl-tert-butyl-propan-2-ylazanium (PubChem CID 134716439) has the molecular formula C13H26F6N2O4S2 and a molecular weight of 452.48 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;butyl-tert-butyl-propan-2-ylazanium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;butyl-tert-butyl-propan-2-ylazanium
PubChem CID134716439
Molecular FormulaC13H26F6N2O4S2
Molecular Weight452.48 g/mol
Exact Mass452.12
IUPAC Namebis(trifluoromethylsulfonyl)azanide;butyl-tert-butyl-propan-2-ylazanium
SMILESCCCC[NH+](C(C)C)C(C)(C)C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H25N.C2F6NO4S2/c1-7-8-9-12(10(2)3)11(4,5)6;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h10H,7-9H2,1-6H3;/q;-1/p+1
InChIKeyWLYUTPOCHUCHRU-UHFFFAOYSA-O
XLogP2.94
TPSA86.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;butyl-tert-butyl-propan-2-ylazanium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;butyl-tert-butyl-propan-2-ylazanium (CID 134716439) is bis(trifluoromethylsulfonyl)azanide;butyl-tert-butyl-propan-2-ylazanium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;butyl-tert-butyl-propan-2-ylazanium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;butyl-tert-butyl-propan-2-ylazanium is CCCC[NH+](C(C)C)C(C)(C)C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;butyl-tert-butyl-propan-2-ylazanium?
The InChIKey is WLYUTPOCHUCHRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H25N.C2F6NO4S2/c1-7-8-9-12(10(2)3)11(4,5)6;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h10H,7-9H2,1-6H3;/q;-1/p+1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;butyl-tert-butyl-propan-2-ylazanium?
bis(trifluoromethylsulfonyl)azanide;butyl-tert-butyl-propan-2-ylazanium has a molecular weight of 452.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;butyl-tert-butyl-propan-2-ylazanium is sourced from PubChem (CID 134716439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).