decyl(trimethyl)azanium;dodecyl sulfate

C25H55NO4S — CID 87665882

IUPACdecyl(trimethyl)azanium;dodecyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C13H30N.C12H26O4S/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h5-13H2,1-4H3;2-12H2,1H3,(H,13,14,15)/q+1;/p-1
InChIKeyOYXUAWINNPTXIY-UHFFFAOYSA-M
MW465.79 g/mol
LogP7.22
Rot. Bonds21

About decyl(trimethyl)azanium;dodecyl sulfate

decyl(trimethyl)azanium;dodecyl sulfate (PubChem CID 87665882) has the molecular formula C25H55NO4S and a molecular weight of 465.79 g/mol. Its IUPAC name is decyl(trimethyl)azanium;dodecyl sulfate.

Molecular Properties

Compound Namedecyl(trimethyl)azanium;dodecyl sulfate
PubChem CID87665882
Molecular FormulaC25H55NO4S
Molecular Weight465.79 g/mol
Exact Mass465.39
IUPAC Namedecyl(trimethyl)azanium;dodecyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C13H30N.C12H26O4S/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h5-13H2,1-4H3;2-12H2,1H3,(H,13,14,15)/q+1;/p-1
InChIKeyOYXUAWINNPTXIY-UHFFFAOYSA-M
XLogP7.22
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.79
LogP ≤ 57.22
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(trimethyl)azanium;hexadecyl sulfate
CID 22145052
magnesium bis(tricosyl sulfate)
CID 101286759
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
potassium decyl sulfate
CID 23673657
zinc octyl sulfate
CID 139716471

Frequently Asked Questions

What is the IUPAC name of decyl(trimethyl)azanium;dodecyl sulfate?
The IUPAC name of decyl(trimethyl)azanium;dodecyl sulfate (CID 87665882) is decyl(trimethyl)azanium;dodecyl sulfate.
What is the SMILES notation for decyl(trimethyl)azanium;dodecyl sulfate?
The canonical SMILES for decyl(trimethyl)azanium;dodecyl sulfate is CCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCC[N+](C)(C)C.
What is the InChIKey of decyl(trimethyl)azanium;dodecyl sulfate?
The InChIKey is OYXUAWINNPTXIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N.C12H26O4S/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h5-13H2,1-4H3;2-12H2,1H3,(H,13,14,15)/q+1;/p-1.
What are the key properties of decyl(trimethyl)azanium;dodecyl sulfate?
decyl(trimethyl)azanium;dodecyl sulfate has a molecular weight of 465.79 g/mol, XLogP of 7.22, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl(trimethyl)azanium;dodecyl sulfate is sourced from PubChem (CID 87665882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).