didecyl(dimethyl)azanium sulfate

C22H48NO4S- — CID 21195390

IUPACdidecyl(dimethyl)azanium sulfate
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/C22H48N.H2O4S/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-5(2,3)4/h5-22H2,1-4H3;(H2,1,2,3,4)/q+1;/p-2
InChIKeyQKZSRLQZSFTOHR-UHFFFAOYSA-L
MW422.70 g/mol
LogP6.01
Rot. Bonds18

About didecyl(dimethyl)azanium sulfate

didecyl(dimethyl)azanium sulfate (PubChem CID 21195390) has the molecular formula C22H48NO4S- and a molecular weight of 422.70 g/mol. Its IUPAC name is didecyl(dimethyl)azanium sulfate.

Molecular Properties

Compound Namedidecyl(dimethyl)azanium sulfate
PubChem CID21195390
Molecular FormulaC22H48NO4S-
Molecular Weight422.70 g/mol
Exact Mass422.33
IUPAC Namedidecyl(dimethyl)azanium sulfate
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/C22H48N.H2O4S/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-5(2,3)4/h5-22H2,1-4H3;(H2,1,2,3,4)/q+1;/p-2
InChIKeyQKZSRLQZSFTOHR-UHFFFAOYSA-L
XLogP6.01
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 56.01
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

decyl-hexyl-dimethylazanium;hydron;sulfate
CID 134207388
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
azane;didecyl(dimethyl)azanium;hydrogen sulfate;sulfuric acid
CID 174851908
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029
didecyl(dimethyl)azanium;sulfuric acid
CID 174764452
bis(decyl-methyl-dioctylazanium);sulfate
CID 175748947
dimethyl(dioctadecyl)azanium;sulfuric acid
CID 87145734
chloro sulfate;dimethyl(dioctadecyl)azanium
CID 178077775

Frequently Asked Questions

What is the IUPAC name of didecyl(dimethyl)azanium sulfate?
The IUPAC name of didecyl(dimethyl)azanium sulfate (CID 21195390) is didecyl(dimethyl)azanium sulfate.
What is the SMILES notation for didecyl(dimethyl)azanium sulfate?
The canonical SMILES for didecyl(dimethyl)azanium sulfate is CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.O=S(=O)([O-])[O-].
What is the InChIKey of didecyl(dimethyl)azanium sulfate?
The InChIKey is QKZSRLQZSFTOHR-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H48N.H2O4S/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-5(2,3)4/h5-22H2,1-4H3;(H2,1,2,3,4)/q+1;/p-2.
What are the key properties of didecyl(dimethyl)azanium sulfate?
didecyl(dimethyl)azanium sulfate has a molecular weight of 422.70 g/mol, XLogP of 6.01, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl(dimethyl)azanium sulfate is sourced from PubChem (CID 21195390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).