bis(tributyl(methyl)azanium);bis(trifluoromethylsulfonylazanide)

C28H62F6N4O4S2 — CID 175848486

IUPACbis(tributyl(methyl)azanium);bis(trifluoromethylsulfonylazanide)
SMILESCCCC[N+](C)(CCCC)CCCC.CCCC[N+](C)(CCCC)CCCC.[NH-]S(=O)(=O)C(F)(F)F.[NH-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/2C13H30N.2CHF3NO2S/c2*1-5-8-11-14(4,12-9-6-2)13-10-7-3;2*2-1(3,4)8(5,6)7/h2*5-13H2,1-4H3;2*(H-,5,6,7)/q2*+1;2*-1
InChIKeyBPXNFCQFJJICEC-UHFFFAOYSA-N
MW696.95 g/mol
LogP9.44
Rot. Bonds18

About bis(tributyl(methyl)azanium);bis(trifluoromethylsulfonylazanide)

bis(tributyl(methyl)azanium);bis(trifluoromethylsulfonylazanide) (PubChem CID 175848486) has the molecular formula C28H62F6N4O4S2 and a molecular weight of 696.95 g/mol. Its IUPAC name is bis(tributyl(methyl)azanium);bis(trifluoromethylsulfonylazanide).

Molecular Properties

Compound Namebis(tributyl(methyl)azanium);bis(trifluoromethylsulfonylazanide)
PubChem CID175848486
Molecular FormulaC28H62F6N4O4S2
Molecular Weight696.95 g/mol
Exact Mass696.41
IUPAC Namebis(tributyl(methyl)azanium);bis(trifluoromethylsulfonylazanide)
SMILESCCCC[N+](C)(CCCC)CCCC.CCCC[N+](C)(CCCC)CCCC.[NH-]S(=O)(=O)C(F)(F)F.[NH-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/2C13H30N.2CHF3NO2S/c2*1-5-8-11-14(4,12-9-6-2)13-10-7-3;2*2-1(3,4)8(5,6)7/h2*5-13H2,1-4H3;2*(H-,5,6,7)/q2*+1;2*-1
InChIKeyBPXNFCQFJJICEC-UHFFFAOYSA-N
XLogP9.44
TPSA115.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.95
LogP ≤ 59.44
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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Related Compounds

methanol;bis(tributyl(methyl)azanium);sulfate
CID 173098043
iridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate)
CID 160744281
bis(trifluoromethylsulfonyl)azanide;tris-decyl(methyl)azanium
CID 175748915
bis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium
CID 175748919
ethanesulfonate;tributyl(methyl)azanium
CID 127262895
bis(diethyl-heptyl-methylazanium);hydrazine;bis(trifluoromethanesulfonate)
CID 160864874
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tributyl(methyl)azanium
CID 21079924
ethanesulfonic acid;tridodecyl(methyl)azanium
CID 87092522
bis(trifluoromethylsulfonyl)azanide;dodecyl-bis(2-hydroxyethyl)-methylazanium
CID 141217234
aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889
dibutyl-methyl-pentylazanium
CID 21452154
sulfoazanide;tetrabutylazanium
CID 88740579

Frequently Asked Questions

What is the IUPAC name of bis(tributyl(methyl)azanium);bis(trifluoromethylsulfonylazanide)?
The IUPAC name of bis(tributyl(methyl)azanium);bis(trifluoromethylsulfonylazanide) (CID 175848486) is bis(tributyl(methyl)azanium);bis(trifluoromethylsulfonylazanide).
What is the SMILES notation for bis(tributyl(methyl)azanium);bis(trifluoromethylsulfonylazanide)?
The canonical SMILES for bis(tributyl(methyl)azanium);bis(trifluoromethylsulfonylazanide) is CCCC[N+](C)(CCCC)CCCC.CCCC[N+](C)(CCCC)CCCC.[NH-]S(=O)(=O)C(F)(F)F.[NH-]S(=O)(=O)C(F)(F)F.
What is the InChIKey of bis(tributyl(methyl)azanium);bis(trifluoromethylsulfonylazanide)?
The InChIKey is BPXNFCQFJJICEC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H30N.2CHF3NO2S/c2*1-5-8-11-14(4,12-9-6-2)13-10-7-3;2*2-1(3,4)8(5,6)7/h2*5-13H2,1-4H3;2*(H-,5,6,7)/q2*+1;2*-1.
What are the key properties of bis(tributyl(methyl)azanium);bis(trifluoromethylsulfonylazanide)?
bis(tributyl(methyl)azanium);bis(trifluoromethylsulfonylazanide) has a molecular weight of 696.95 g/mol, XLogP of 9.44, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tributyl(methyl)azanium);bis(trifluoromethylsulfonylazanide) is sourced from PubChem (CID 175848486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).