bis(didecyl(dimethyl)azanium);difluoromethanedisulfonate

C45H96F2N2O6S2 — CID 158618424

IUPACbis(didecyl(dimethyl)azanium);difluoromethanedisulfonate
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCC.CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.O=S(=O)([O-])C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C22H48N.CH2F2O6S2/c2*1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;2-1(3,10(4,5)6)11(7,8)9/h2*5-22H2,1-4H3;(H,4,5,6)(H,7,8,9)/q2*+1;/p-2
InChIKeyHXRKTXFTKRXFNB-UHFFFAOYSA-L
MW863.40 g/mol
LogP13.32
Rot. Bonds38

About bis(didecyl(dimethyl)azanium);difluoromethanedisulfonate

bis(didecyl(dimethyl)azanium);difluoromethanedisulfonate (PubChem CID 158618424) has the molecular formula C45H96F2N2O6S2 and a molecular weight of 863.40 g/mol. Its IUPAC name is bis(didecyl(dimethyl)azanium);difluoromethanedisulfonate.

Molecular Properties

Compound Namebis(didecyl(dimethyl)azanium);difluoromethanedisulfonate
PubChem CID158618424
Molecular FormulaC45H96F2N2O6S2
Molecular Weight863.40 g/mol
Exact Mass862.67
IUPAC Namebis(didecyl(dimethyl)azanium);difluoromethanedisulfonate
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCC.CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.O=S(=O)([O-])C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C22H48N.CH2F2O6S2/c2*1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;2-1(3,10(4,5)6)11(7,8)9/h2*5-22H2,1-4H3;(H,4,5,6)(H,7,8,9)/q2*+1;/p-2
InChIKeyHXRKTXFTKRXFNB-UHFFFAOYSA-L
XLogP13.32
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.40
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

didecyl(dimethyl)azanium sulfate
CID 21195390
ethyl-hexyl-dimethylazanium;bis(trifluoromethanesulfonate);yttrium
CID 159239563
decyl-hexyl-dimethylazanium;hydron;sulfate
CID 134207388
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748
azane;didecyl(dimethyl)azanium;hydrogen sulfate;sulfuric acid
CID 174851908
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
didecyl(dimethyl)azanium;sulfuric acid
CID 174764452
dimethyl(dioctadecyl)azanium;sulfuric acid
CID 87145734

Frequently Asked Questions

What is the IUPAC name of bis(didecyl(dimethyl)azanium);difluoromethanedisulfonate?
The IUPAC name of bis(didecyl(dimethyl)azanium);difluoromethanedisulfonate (CID 158618424) is bis(didecyl(dimethyl)azanium);difluoromethanedisulfonate.
What is the SMILES notation for bis(didecyl(dimethyl)azanium);difluoromethanedisulfonate?
The canonical SMILES for bis(didecyl(dimethyl)azanium);difluoromethanedisulfonate is CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.O=S(=O)([O-])C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of bis(didecyl(dimethyl)azanium);difluoromethanedisulfonate?
The InChIKey is HXRKTXFTKRXFNB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H48N.CH2F2O6S2/c2*1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;2-1(3,10(4,5)6)11(7,8)9/h2*5-22H2,1-4H3;(H,4,5,6)(H,7,8,9)/q2*+1;/p-2.
What are the key properties of bis(didecyl(dimethyl)azanium);difluoromethanedisulfonate?
bis(didecyl(dimethyl)azanium);difluoromethanedisulfonate has a molecular weight of 863.40 g/mol, XLogP of 13.32, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(didecyl(dimethyl)azanium);difluoromethanedisulfonate is sourced from PubChem (CID 158618424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).