bis(dihexadecyl(2-hydroxyethyl)azanium);sulfate

C68H144N2O6S — CID 139830431

IUPACbis(dihexadecyl(2-hydroxyethyl)azanium);sulfate
SMILESCCCCCCCCCCCCCCCC[NH+](CCO)CCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC[NH+](CCO)CCCCCCCCCCCCCCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C34H71NO.H2O4S/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(33-34-36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h2*36H,3-34H2,1-2H3;(H2,1,2,3,4)
InChIKeyKGYQAXKMSNKOMO-UHFFFAOYSA-N
MW1117.97 g/mol
LogP18.31
Rot. Bonds64

About bis(dihexadecyl(2-hydroxyethyl)azanium);sulfate

bis(dihexadecyl(2-hydroxyethyl)azanium);sulfate (PubChem CID 139830431) has the molecular formula C68H144N2O6S and a molecular weight of 1117.97 g/mol. Its IUPAC name is bis(dihexadecyl(2-hydroxyethyl)azanium);sulfate.

Molecular Properties

Compound Namebis(dihexadecyl(2-hydroxyethyl)azanium);sulfate
PubChem CID139830431
Molecular FormulaC68H144N2O6S
Molecular Weight1117.97 g/mol
Exact Mass1117.07
IUPAC Namebis(dihexadecyl(2-hydroxyethyl)azanium);sulfate
SMILESCCCCCCCCCCCCCCCC[NH+](CCO)CCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC[NH+](CCO)CCCCCCCCCCCCCCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C34H71NO.H2O4S/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(33-34-36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h2*36H,3-34H2,1-2H3;(H2,1,2,3,4)
InChIKeyKGYQAXKMSNKOMO-UHFFFAOYSA-N
XLogP18.31
TPSA129.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds64
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.97
LogP ≤ 518.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

dodecane-1-sulfonic acid;tris(2-hydroxyethyl)azanium
CID 21435787
dibutyl(2-hydroxyethyl)azanium
CID 18920823
zinc;octan-1-ol;sulfate
CID 174737582
tris(2-hydroxyethyl)azanium;undecanoate
CID 142313792
disodium;dodecan-1-ol;molecular oxygen;sulfate
CID 174277972
trihexylazanium bromide
CID 54105866
tridodecylazanium iodide
CID 23216258
trioctylazanium hydroxide
CID 22253318
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
dibutyl(octadecyl)azanium
CID 18405855
tripentylazanium
CID 6993016

Frequently Asked Questions

What is the IUPAC name of bis(dihexadecyl(2-hydroxyethyl)azanium);sulfate?
The IUPAC name of bis(dihexadecyl(2-hydroxyethyl)azanium);sulfate (CID 139830431) is bis(dihexadecyl(2-hydroxyethyl)azanium);sulfate.
What is the SMILES notation for bis(dihexadecyl(2-hydroxyethyl)azanium);sulfate?
The canonical SMILES for bis(dihexadecyl(2-hydroxyethyl)azanium);sulfate is CCCCCCCCCCCCCCCC[NH+](CCO)CCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC[NH+](CCO)CCCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].
What is the InChIKey of bis(dihexadecyl(2-hydroxyethyl)azanium);sulfate?
The InChIKey is KGYQAXKMSNKOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H71NO.H2O4S/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(33-34-36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h2*36H,3-34H2,1-2H3;(H2,1,2,3,4).
What are the key properties of bis(dihexadecyl(2-hydroxyethyl)azanium);sulfate?
bis(dihexadecyl(2-hydroxyethyl)azanium);sulfate has a molecular weight of 1117.97 g/mol, XLogP of 18.31, 64 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dihexadecyl(2-hydroxyethyl)azanium);sulfate is sourced from PubChem (CID 139830431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).