dodecyl tetratriacontan-17-yl sulfate

C46H94O4S — CID 175535466

IUPACdodecyl tetratriacontan-17-yl sulfate
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)OS(=O)(=O)OCCCCCCCCCCCC
InChIInChI=1S/C46H94O4S/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-46(43-40-37-34-31-29-27-25-23-20-17-14-11-8-5-2)50-51(47,48)49-45-42-39-36-33-21-18-15-12-9-6-3/h46H,4-45H2,1-3H3
InChIKeyKCBKCRJYRBRYHZ-UHFFFAOYSA-N
MW743.32 g/mol
LogP16.69
Rot. Bonds45

About dodecyl tetratriacontan-17-yl sulfate

dodecyl tetratriacontan-17-yl sulfate (PubChem CID 175535466) has the molecular formula C46H94O4S and a molecular weight of 743.32 g/mol. Its IUPAC name is dodecyl tetratriacontan-17-yl sulfate.

Molecular Properties

Compound Namedodecyl tetratriacontan-17-yl sulfate
PubChem CID175535466
Molecular FormulaC46H94O4S
Molecular Weight743.32 g/mol
Exact Mass742.69
IUPAC Namedodecyl tetratriacontan-17-yl sulfate
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)OS(=O)(=O)OCCCCCCCCCCCC
InChIInChI=1S/C46H94O4S/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-46(43-40-37-34-31-29-27-25-23-20-17-14-11-8-5-2)50-51(47,48)49-45-42-39-36-33-21-18-15-12-9-6-3/h46H,4-45H2,1-3H3
InChIKeyKCBKCRJYRBRYHZ-UHFFFAOYSA-N
XLogP16.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.32
LogP ≤ 516.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dodecyl tetratriacontan-17-yl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;ethyl heptatriacontan-19-yl sulfate
CID 175273797
ethyl hexadecan-4-yl sulfate
CID 174417730
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
bis(7-methyldodecyl) sulfate
CID 140502369
4-methoxytetradecoxysulfonyl 4-methoxytetradecyl sulfate
CID 139917447
azanium didodecyl sulfate
CID 23617704
butyl hexadecyl sulfate
CID 174632644
magnesium dihexyl sulfate
CID 21125103
sodium dihexadecyl sulfate
CID 23616668
octadecan-9-yl sulfo sulfate
CID 154422856
heptatriacontan-19-yl methanesulfonate
CID 59202246

Frequently Asked Questions

What is the IUPAC name of dodecyl tetratriacontan-17-yl sulfate?
The IUPAC name of dodecyl tetratriacontan-17-yl sulfate (CID 175535466) is dodecyl tetratriacontan-17-yl sulfate.
What is the SMILES notation for dodecyl tetratriacontan-17-yl sulfate?
The canonical SMILES for dodecyl tetratriacontan-17-yl sulfate is CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)OS(=O)(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl tetratriacontan-17-yl sulfate?
The InChIKey is KCBKCRJYRBRYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H94O4S/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-46(43-40-37-34-31-29-27-25-23-20-17-14-11-8-5-2)50-51(47,48)49-45-42-39-36-33-21-18-15-12-9-6-3/h46H,4-45H2,1-3H3.
What are the key properties of dodecyl tetratriacontan-17-yl sulfate?
dodecyl tetratriacontan-17-yl sulfate has a molecular weight of 743.32 g/mol, XLogP of 16.69, 45 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl tetratriacontan-17-yl sulfate is sourced from PubChem (CID 175535466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).