decyl(dimethyl)azanium;tridecyl sulfate

C25H55NO4S — CID 18691737

IUPACdecyl(dimethyl)azanium;tridecyl sulfate
SMILESCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCC[NH+](C)C
InChIInChI=1S/C13H28O4S.C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16;1-4-5-6-7-8-9-10-11-12-13(2)3/h2-13H2,1H3,(H,14,15,16);4-12H2,1-3H3
InChIKeyMGAPCUIEJGCASE-UHFFFAOYSA-N
MW465.79 g/mol
LogP6.05
Rot. Bonds22

About decyl(dimethyl)azanium;tridecyl sulfate

decyl(dimethyl)azanium;tridecyl sulfate (PubChem CID 18691737) has the molecular formula C25H55NO4S and a molecular weight of 465.79 g/mol. Its IUPAC name is decyl(dimethyl)azanium;tridecyl sulfate.

Molecular Properties

Compound Namedecyl(dimethyl)azanium;tridecyl sulfate
PubChem CID18691737
Molecular FormulaC25H55NO4S
Molecular Weight465.79 g/mol
Exact Mass465.39
IUPAC Namedecyl(dimethyl)azanium;tridecyl sulfate
SMILESCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCC[NH+](C)C
InChIInChI=1S/C13H28O4S.C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16;1-4-5-6-7-8-9-10-11-12-13(2)3/h2-13H2,1H3,(H,14,15,16);4-12H2,1-3H3
InChIKeyMGAPCUIEJGCASE-UHFFFAOYSA-N
XLogP6.05
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.79
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium decyl sulfate
CID 23673657
calcium nonyl sulfate
CID 101286747
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
copper(1+);dodecyl sulfate
CID 174360133
disodium bis(hexadecyl sulfate)
CID 10394875
magnesium bis(tricosyl sulfate)
CID 101286759
zinc octyl sulfate
CID 139716471
cesium dodecyl sulfate
CID 23711718

Frequently Asked Questions

What is the IUPAC name of decyl(dimethyl)azanium;tridecyl sulfate?
The IUPAC name of decyl(dimethyl)azanium;tridecyl sulfate (CID 18691737) is decyl(dimethyl)azanium;tridecyl sulfate.
What is the SMILES notation for decyl(dimethyl)azanium;tridecyl sulfate?
The canonical SMILES for decyl(dimethyl)azanium;tridecyl sulfate is CCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCC[NH+](C)C.
What is the InChIKey of decyl(dimethyl)azanium;tridecyl sulfate?
The InChIKey is MGAPCUIEJGCASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O4S.C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16;1-4-5-6-7-8-9-10-11-12-13(2)3/h2-13H2,1H3,(H,14,15,16);4-12H2,1-3H3.
What are the key properties of decyl(dimethyl)azanium;tridecyl sulfate?
decyl(dimethyl)azanium;tridecyl sulfate has a molecular weight of 465.79 g/mol, XLogP of 6.05, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl(dimethyl)azanium;tridecyl sulfate is sourced from PubChem (CID 18691737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).