bis(2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azanium);sulfate

C46H96N2O10S — CID 162006788

IUPACbis(2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azanium);sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[NH+](C)CCO.CCCCCCCCCCCCCCCCCC(=O)OCC[NH+](C)CCO.O=S(=O)([O-])[O-]
InChIInChI=1S/2C23H47NO3.H2O4S/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)27-22-20-24(2)19-21-25;1-5(2,3)4/h2*25H,3-22H2,1-2H3;(H2,1,2,3,4)
InChIKeyGNRIIUFTHVYKMG-UHFFFAOYSA-N
MW869.34 g/mol
LogP7.26
Rot. Bonds42

About bis(2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azanium);sulfate

bis(2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azanium);sulfate (PubChem CID 162006788) has the molecular formula C46H96N2O10S and a molecular weight of 869.34 g/mol. Its IUPAC name is bis(2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azanium);sulfate.

Molecular Properties

Compound Namebis(2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azanium);sulfate
PubChem CID162006788
Molecular FormulaC46H96N2O10S
Molecular Weight869.34 g/mol
Exact Mass868.68
IUPAC Namebis(2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azanium);sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[NH+](C)CCO.CCCCCCCCCCCCCCCCCC(=O)OCC[NH+](C)CCO.O=S(=O)([O-])[O-]
InChIInChI=1S/2C23H47NO3.H2O4S/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)27-22-20-24(2)19-21-25;1-5(2,3)4/h2*25H,3-22H2,1-2H3;(H2,1,2,3,4)
InChIKeyGNRIIUFTHVYKMG-UHFFFAOYSA-N
XLogP7.26
TPSA182.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.34
LogP ≤ 57.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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Related Compounds

ethane-1,2-diol;propyl octadecanoate
CID 87479973
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
16-hydroxyhexadecyl dodecanoate
CID 166098146
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
sodium;hydride;2-hydroxyethyl dodecanoate
CID 173434676
9-hydroxynonyl nonanoate
CID 171474972
ethene;2-hydroxyethyl hexadecanoate
CID 87221064
34-hydroxytetratriacontyl dodecanoate
CID 166097619

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azanium);sulfate?
The IUPAC name of bis(2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azanium);sulfate (CID 162006788) is bis(2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azanium);sulfate.
What is the SMILES notation for bis(2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azanium);sulfate?
The canonical SMILES for bis(2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azanium);sulfate is CCCCCCCCCCCCCCCCCC(=O)OCC[NH+](C)CCO.CCCCCCCCCCCCCCCCCC(=O)OCC[NH+](C)CCO.O=S(=O)([O-])[O-].
What is the InChIKey of bis(2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azanium);sulfate?
The InChIKey is GNRIIUFTHVYKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H47NO3.H2O4S/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)27-22-20-24(2)19-21-25;1-5(2,3)4/h2*25H,3-22H2,1-2H3;(H2,1,2,3,4).
What are the key properties of bis(2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azanium);sulfate?
bis(2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azanium);sulfate has a molecular weight of 869.34 g/mol, XLogP of 7.26, 42 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azanium);sulfate is sourced from PubChem (CID 162006788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).