dodecyl-ethyl-(12-methyltridecyl)azanium;ethyl sulfate

C30H65NO4S — CID 158874564

IUPACdodecyl-ethyl-(12-methyltridecyl)azanium;ethyl sulfate
SMILESCCCCCCCCCCCC[NH+](CC)CCCCCCCCCCCC(C)C.CCOS(=O)(=O)[O-]
InChIInChI=1S/C28H59N.C2H6O4S/c1-5-7-8-9-10-11-14-17-20-23-26-29(6-2)27-24-21-18-15-12-13-16-19-22-25-28(3)4;1-2-6-7(3,4)5/h28H,5-27H2,1-4H3;2H2,1H3,(H,3,4,5)
InChIKeyJCGRDARBCBOLRW-UHFFFAOYSA-N
MW535.92 g/mol
LogP7.85
Rot. Bonds26

About dodecyl-ethyl-(12-methyltridecyl)azanium;ethyl sulfate

dodecyl-ethyl-(12-methyltridecyl)azanium;ethyl sulfate (PubChem CID 158874564) has the molecular formula C30H65NO4S and a molecular weight of 535.92 g/mol. Its IUPAC name is dodecyl-ethyl-(12-methyltridecyl)azanium;ethyl sulfate.

Molecular Properties

Compound Namedodecyl-ethyl-(12-methyltridecyl)azanium;ethyl sulfate
PubChem CID158874564
Molecular FormulaC30H65NO4S
Molecular Weight535.92 g/mol
Exact Mass535.46
IUPAC Namedodecyl-ethyl-(12-methyltridecyl)azanium;ethyl sulfate
SMILESCCCCCCCCCCCC[NH+](CC)CCCCCCCCCCCC(C)C.CCOS(=O)(=O)[O-]
InChIInChI=1S/C28H59N.C2H6O4S/c1-5-7-8-9-10-11-14-17-20-23-26-29(6-2)27-24-21-18-15-12-13-16-19-22-25-28(3)4;1-2-6-7(3,4)5/h28H,5-27H2,1-4H3;2H2,1H3,(H,3,4,5)
InChIKeyJCGRDARBCBOLRW-UHFFFAOYSA-N
XLogP7.85
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.92
LogP ≤ 57.85
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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Frequently Asked Questions

What is the IUPAC name of dodecyl-ethyl-(12-methyltridecyl)azanium;ethyl sulfate?
The IUPAC name of dodecyl-ethyl-(12-methyltridecyl)azanium;ethyl sulfate (CID 158874564) is dodecyl-ethyl-(12-methyltridecyl)azanium;ethyl sulfate.
What is the SMILES notation for dodecyl-ethyl-(12-methyltridecyl)azanium;ethyl sulfate?
The canonical SMILES for dodecyl-ethyl-(12-methyltridecyl)azanium;ethyl sulfate is CCCCCCCCCCCC[NH+](CC)CCCCCCCCCCCC(C)C.CCOS(=O)(=O)[O-].
What is the InChIKey of dodecyl-ethyl-(12-methyltridecyl)azanium;ethyl sulfate?
The InChIKey is JCGRDARBCBOLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59N.C2H6O4S/c1-5-7-8-9-10-11-14-17-20-23-26-29(6-2)27-24-21-18-15-12-13-16-19-22-25-28(3)4;1-2-6-7(3,4)5/h28H,5-27H2,1-4H3;2H2,1H3,(H,3,4,5).
What are the key properties of dodecyl-ethyl-(12-methyltridecyl)azanium;ethyl sulfate?
dodecyl-ethyl-(12-methyltridecyl)azanium;ethyl sulfate has a molecular weight of 535.92 g/mol, XLogP of 7.85, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-ethyl-(12-methyltridecyl)azanium;ethyl sulfate is sourced from PubChem (CID 158874564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).