methyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate

C21H43NO8S — CID 173271894

IUPACmethyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate
SMILESCCCCCCCC(=O)OCCNCCOC(=O)CCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C20H39NO4.CH4O4S/c1-3-5-7-9-11-13-19(22)24-17-15-21-16-18-25-20(23)14-12-10-8-6-4-2;1-5-6(2,3)4/h21H,3-18H2,1-2H3;1H3,(H,2,3,4)
InChIKeyWLUFVZZAFDIOPD-UHFFFAOYSA-N
MW469.64 g/mol
LogP3.82
Rot. Bonds19

About methyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate

methyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate (PubChem CID 173271894) has the molecular formula C21H43NO8S and a molecular weight of 469.64 g/mol. Its IUPAC name is methyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate.

Molecular Properties

Compound Namemethyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate
PubChem CID173271894
Molecular FormulaC21H43NO8S
Molecular Weight469.64 g/mol
Exact Mass469.27
IUPAC Namemethyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate
SMILESCCCCCCCC(=O)OCCNCCOC(=O)CCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C20H39NO4.CH4O4S/c1-3-5-7-9-11-13-19(22)24-17-15-21-16-18-25-20(23)14-12-10-8-6-4-2;1-5-6(2,3)4/h21H,3-18H2,1-2H3;1H3,(H,2,3,4)
InChIKeyWLUFVZZAFDIOPD-UHFFFAOYSA-N
XLogP3.82
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate 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

2-(2-nonanoyloxyethylamino)ethyl nonanoate
CID 101278322
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
2-(ethylamino)ethyl tetradecanoate
CID 22321443
2-(2-propoxyethylamino)ethyl dodecanoate
CID 118029095
2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate
CID 169290665
nonyl 4-(nonylamino)butanoate
CID 142432007
2-(2-octanoyloxyethylamino)acetic acid
CID 155435320
[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate;methyl hydrogen sulfate
CID 173075565
2-(hexadecylamino)ethyl propanoate
CID 174467730
undecyl 6-(3-hydroxypropylamino)hexanoate
CID 164552790
pentyl 9-(3-hydroxypropylamino)nonanoate
CID 171836826
nonyl 9-(2-hydroxyethylamino)nonanoate
CID 164552720

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate?
The IUPAC name of methyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate (CID 173271894) is methyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate.
What is the SMILES notation for methyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate?
The canonical SMILES for methyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate is CCCCCCCC(=O)OCCNCCOC(=O)CCCCCCC.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate?
The InChIKey is WLUFVZZAFDIOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO4.CH4O4S/c1-3-5-7-9-11-13-19(22)24-17-15-21-16-18-25-20(23)14-12-10-8-6-4-2;1-5-6(2,3)4/h21H,3-18H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate?
methyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate has a molecular weight of 469.64 g/mol, XLogP of 3.82, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate is sourced from PubChem (CID 173271894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).