dihexadecyl(dimethyl)azanium;methyl sulfate

C35H75NO4S — CID 22035523

IUPACdihexadecyl(dimethyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C34H72N.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h5-34H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyWHZOOVRXYOSDEE-UHFFFAOYSA-M
MW606.06 g/mol
LogP11.12
Rot. Bonds31

About dihexadecyl(dimethyl)azanium;methyl sulfate

dihexadecyl(dimethyl)azanium;methyl sulfate (PubChem CID 22035523) has the molecular formula C35H75NO4S and a molecular weight of 606.06 g/mol. Its IUPAC name is dihexadecyl(dimethyl)azanium;methyl sulfate.

Molecular Properties

Compound Namedihexadecyl(dimethyl)azanium;methyl sulfate
PubChem CID22035523
Molecular FormulaC35H75NO4S
Molecular Weight606.06 g/mol
Exact Mass605.54
IUPAC Namedihexadecyl(dimethyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C34H72N.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h5-34H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyWHZOOVRXYOSDEE-UHFFFAOYSA-M
XLogP11.12
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.06
LogP ≤ 511.12
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

dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate
CID 87485636
didecyl(dimethyl)azanium sulfate
CID 21195390
azane;methyl sulfate;trimethyl(tetradecyl)azanium
CID 172859369
chloro sulfate;dimethyl(dioctadecyl)azanium
CID 178077775
decyl-hexyl-dimethylazanium;hydron;sulfate
CID 134207388
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate
CID 139978483
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
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029

Frequently Asked Questions

What is the IUPAC name of dihexadecyl(dimethyl)azanium;methyl sulfate?
The IUPAC name of dihexadecyl(dimethyl)azanium;methyl sulfate (CID 22035523) is dihexadecyl(dimethyl)azanium;methyl sulfate.
What is the SMILES notation for dihexadecyl(dimethyl)azanium;methyl sulfate?
The canonical SMILES for dihexadecyl(dimethyl)azanium;methyl sulfate is CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of dihexadecyl(dimethyl)azanium;methyl sulfate?
The InChIKey is WHZOOVRXYOSDEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H72N.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h5-34H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of dihexadecyl(dimethyl)azanium;methyl sulfate?
dihexadecyl(dimethyl)azanium;methyl sulfate has a molecular weight of 606.06 g/mol, XLogP of 11.12, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexadecyl(dimethyl)azanium;methyl sulfate is sourced from PubChem (CID 22035523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).