bis(decyl-methyl-dioctylazanium);sulfate

C54H116N2O4S — CID 175748947

IUPACbis(decyl-methyl-dioctylazanium);sulfate
SMILESCCCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.CCCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C27H58N.H2O4S/c2*1-5-8-11-14-17-18-21-24-27-28(4,25-22-19-15-12-9-6-2)26-23-20-16-13-10-7-3;1-5(2,3)4/h2*5-27H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyCTCHTHHRWTVMQN-UHFFFAOYSA-L
MW889.60 g/mol
LogP17.25
Rot. Bonds46

About bis(decyl-methyl-dioctylazanium);sulfate

bis(decyl-methyl-dioctylazanium);sulfate (PubChem CID 175748947) has the molecular formula C54H116N2O4S and a molecular weight of 889.60 g/mol. Its IUPAC name is bis(decyl-methyl-dioctylazanium);sulfate.

Molecular Properties

Compound Namebis(decyl-methyl-dioctylazanium);sulfate
PubChem CID175748947
Molecular FormulaC54H116N2O4S
Molecular Weight889.60 g/mol
Exact Mass888.87
IUPAC Namebis(decyl-methyl-dioctylazanium);sulfate
SMILESCCCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.CCCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C27H58N.H2O4S/c2*1-5-8-11-14-17-18-21-24-27-28(4,25-22-19-15-12-9-6-2)26-23-20-16-13-10-7-3;1-5(2,3)4/h2*5-27H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyCTCHTHHRWTVMQN-UHFFFAOYSA-L
XLogP17.25
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.60
LogP ≤ 517.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate
CID 175018005
propane-1-sulfonate;trihexyl(methyl)azanium
CID 87092948
methanol;bis(tributyl(methyl)azanium);sulfate
CID 173098043
didecyl(dimethyl)azanium sulfate
CID 21195390
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
decyl-hexyl-dimethylazanium;hydron;sulfate
CID 134207388
ethanesulfonic acid;tridodecyl(methyl)azanium
CID 87092522
ethanesulfonate;tributyl(methyl)azanium
CID 127262895
methyl(trioctyl)azanium;hydrochloride
CID 174428259
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253

Frequently Asked Questions

What is the IUPAC name of bis(decyl-methyl-dioctylazanium);sulfate?
The IUPAC name of bis(decyl-methyl-dioctylazanium);sulfate (CID 175748947) is bis(decyl-methyl-dioctylazanium);sulfate.
What is the SMILES notation for bis(decyl-methyl-dioctylazanium);sulfate?
The canonical SMILES for bis(decyl-methyl-dioctylazanium);sulfate is CCCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.CCCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])[O-].
What is the InChIKey of bis(decyl-methyl-dioctylazanium);sulfate?
The InChIKey is CTCHTHHRWTVMQN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H58N.H2O4S/c2*1-5-8-11-14-17-18-21-24-27-28(4,25-22-19-15-12-9-6-2)26-23-20-16-13-10-7-3;1-5(2,3)4/h2*5-27H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(decyl-methyl-dioctylazanium);sulfate?
bis(decyl-methyl-dioctylazanium);sulfate has a molecular weight of 889.60 g/mol, XLogP of 17.25, 46 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(decyl-methyl-dioctylazanium);sulfate is sourced from PubChem (CID 175748947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).