didecyl(dimethyl)azanium;hydrogen sulfate

C22H49NO4S — CID 11618701

IUPACdidecyl(dimethyl)azanium;hydrogen 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-1
InChIKeyQKZSRLQZSFTOHR-UHFFFAOYSA-M
MW423.70 g/mol
LogP6.35
Rot. Bonds18

About didecyl(dimethyl)azanium;hydrogen sulfate

didecyl(dimethyl)azanium;hydrogen sulfate (PubChem CID 11618701) has the molecular formula C22H49NO4S and a molecular weight of 423.70 g/mol. Its IUPAC name is didecyl(dimethyl)azanium;hydrogen sulfate.

Molecular Properties

Compound Namedidecyl(dimethyl)azanium;hydrogen sulfate
PubChem CID11618701
Molecular FormulaC22H49NO4S
Molecular Weight423.70 g/mol
Exact Mass423.34
IUPAC Namedidecyl(dimethyl)azanium;hydrogen 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-1
InChIKeyQKZSRLQZSFTOHR-UHFFFAOYSA-M
XLogP6.35
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.70
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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butyl(trihexadecyl)azanium;hydrogen sulfate
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12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
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Frequently Asked Questions

What is the IUPAC name of didecyl(dimethyl)azanium;hydrogen sulfate?
The IUPAC name of didecyl(dimethyl)azanium;hydrogen sulfate (CID 11618701) is didecyl(dimethyl)azanium;hydrogen sulfate.
What is the SMILES notation for didecyl(dimethyl)azanium;hydrogen sulfate?
The canonical SMILES for didecyl(dimethyl)azanium;hydrogen sulfate is CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.O=S(=O)([O-])O.
What is the InChIKey of didecyl(dimethyl)azanium;hydrogen sulfate?
The InChIKey is QKZSRLQZSFTOHR-UHFFFAOYSA-M. 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-1.
What are the key properties of didecyl(dimethyl)azanium;hydrogen sulfate?
didecyl(dimethyl)azanium;hydrogen sulfate has a molecular weight of 423.70 g/mol, XLogP of 6.35, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl(dimethyl)azanium;hydrogen sulfate is sourced from PubChem (CID 11618701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).