bis(trifluoromethylsulfonyl)azanide;tributyl(methyl)azanium

C15H30F6N2O4S2 — CID 44630019

IUPACbis(trifluoromethylsulfonyl)azanide;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H30N.C2F6NO4S2/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-13H2,1-4H3;/q+1;-1
InChIKeyXALVHDZWUBSWES-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.89
Rot. Bonds11

About bis(trifluoromethylsulfonyl)azanide;tributyl(methyl)azanium

bis(trifluoromethylsulfonyl)azanide;tributyl(methyl)azanium (PubChem CID 44630019) has the molecular formula C15H30F6N2O4S2 and a molecular weight of 480.54 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;tributyl(methyl)azanium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;tributyl(methyl)azanium
PubChem CID44630019
Molecular FormulaC15H30F6N2O4S2
Molecular Weight480.54 g/mol
Exact Mass480.16
IUPAC Namebis(trifluoromethylsulfonyl)azanide;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H30N.C2F6NO4S2/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-13H2,1-4H3;/q+1;-1
InChIKeyXALVHDZWUBSWES-UHFFFAOYSA-N
XLogP4.89
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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;tributyl(methyl)azanium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;tributyl(methyl)azanium (CID 44630019) is bis(trifluoromethylsulfonyl)azanide;tributyl(methyl)azanium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;tributyl(methyl)azanium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;tributyl(methyl)azanium is CCCC[N+](C)(CCCC)CCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;tributyl(methyl)azanium?
The InChIKey is XALVHDZWUBSWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N.C2F6NO4S2/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-13H2,1-4H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;tributyl(methyl)azanium?
bis(trifluoromethylsulfonyl)azanide;tributyl(methyl)azanium has a molecular weight of 480.54 g/mol, XLogP of 4.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;tributyl(methyl)azanium is sourced from PubChem (CID 44630019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).