decyl(trimethyl)azanium;2-ethylhexyl sulfate

C21H47NO4S — CID 87665713

IUPACdecyl(trimethyl)azanium;2-ethylhexyl sulfate
SMILESCCCCC(CC)COS(=O)(=O)[O-].CCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C13H30N.C8H18O4S/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-3-5-6-8(4-2)7-12-13(9,10)11/h5-13H2,1-4H3;8H,3-7H2,1-2H3,(H,9,10,11)/q+1;/p-1
InChIKeyYGNOBOJADUKYOQ-UHFFFAOYSA-M
MW409.68 g/mol
LogP5.51
Rot. Bonds16

About decyl(trimethyl)azanium;2-ethylhexyl sulfate

decyl(trimethyl)azanium;2-ethylhexyl sulfate (PubChem CID 87665713) has the molecular formula C21H47NO4S and a molecular weight of 409.68 g/mol. Its IUPAC name is decyl(trimethyl)azanium;2-ethylhexyl sulfate.

Molecular Properties

Compound Namedecyl(trimethyl)azanium;2-ethylhexyl sulfate
PubChem CID87665713
Molecular FormulaC21H47NO4S
Molecular Weight409.68 g/mol
Exact Mass409.32
IUPAC Namedecyl(trimethyl)azanium;2-ethylhexyl sulfate
SMILESCCCCC(CC)COS(=O)(=O)[O-].CCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C13H30N.C8H18O4S/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-3-5-6-8(4-2)7-12-13(9,10)11/h5-13H2,1-4H3;8H,3-7H2,1-2H3,(H,9,10,11)/q+1;/p-1
InChIKeyYGNOBOJADUKYOQ-UHFFFAOYSA-M
XLogP5.51
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.68
LogP ≤ 55.51
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

calcium bis(2-hexadecylnonadecyl sulfate)
CID 101289257
potassium 2-tetradecyltricosyl sulfate
CID 101287683
calcium bis(2-hexylpentadecyl sulfate)
CID 101287263
calcium bis(2-icosyldocosyl sulfate)
CID 101289341
potassium 2-heptylicosyl sulfate
CID 101287342
sodium 2-tetradecyltricosyl sulfate
CID 101287685
calcium bis(2-hexyloctyl sulfate)
CID 101287238
sodium 2-hexadecyldocosyl sulfate
CID 101289268
calcium bis(2-nonylpentadecyl sulfate)
CID 101287437
calcium bis(2-dodecylpentadecyl sulfate)
CID 101287579
potassium 2-undecyltridecyl sulfate
CID 101287524
potassium 2-octadecyldocosyl sulfate
CID 101289310

Frequently Asked Questions

What is the IUPAC name of decyl(trimethyl)azanium;2-ethylhexyl sulfate?
The IUPAC name of decyl(trimethyl)azanium;2-ethylhexyl sulfate (CID 87665713) is decyl(trimethyl)azanium;2-ethylhexyl sulfate.
What is the SMILES notation for decyl(trimethyl)azanium;2-ethylhexyl sulfate?
The canonical SMILES for decyl(trimethyl)azanium;2-ethylhexyl sulfate is CCCCC(CC)COS(=O)(=O)[O-].CCCCCCCCCC[N+](C)(C)C.
What is the InChIKey of decyl(trimethyl)azanium;2-ethylhexyl sulfate?
The InChIKey is YGNOBOJADUKYOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N.C8H18O4S/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-3-5-6-8(4-2)7-12-13(9,10)11/h5-13H2,1-4H3;8H,3-7H2,1-2H3,(H,9,10,11)/q+1;/p-1.
What are the key properties of decyl(trimethyl)azanium;2-ethylhexyl sulfate?
decyl(trimethyl)azanium;2-ethylhexyl sulfate has a molecular weight of 409.68 g/mol, XLogP of 5.51, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl(trimethyl)azanium;2-ethylhexyl sulfate is sourced from PubChem (CID 87665713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).