bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate

C44H96N2O10S — CID 139970602

IUPACbis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
SMILESCCCCCCCCCCCCCCCC[N+](CCO)(CCO)CCO.CCCCCCCCCCCCCCCC[N+](CCO)(CCO)CCO.O=S(=O)([O-])[O-]
InChIInChI=1S/2C22H48NO3.H2O4S/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(17-20-24,18-21-25)19-22-26;1-5(2,3)4/h2*24-26H,2-22H2,1H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyUMVMEEWEJVRQMJ-UHFFFAOYSA-L
MW845.32 g/mol
LogP7.18
Rot. Bonds42

About bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate

bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate (PubChem CID 139970602) has the molecular formula C44H96N2O10S and a molecular weight of 845.32 g/mol. Its IUPAC name is bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate.

Molecular Properties

Compound Namebis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
PubChem CID139970602
Molecular FormulaC44H96N2O10S
Molecular Weight845.32 g/mol
Exact Mass844.68
IUPAC Namebis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
SMILESCCCCCCCCCCCCCCCC[N+](CCO)(CCO)CCO.CCCCCCCCCCCCCCCC[N+](CCO)(CCO)CCO.O=S(=O)([O-])[O-]
InChIInChI=1S/2C22H48NO3.H2O4S/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(17-20-24,18-21-25)19-22-26;1-5(2,3)4/h2*24-26H,2-22H2,1H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyUMVMEEWEJVRQMJ-UHFFFAOYSA-L
XLogP7.18
TPSA201.64 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.32
LogP ≤ 57.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze bis(hexadecyl-tris(2-hydroxyethyl)azanium);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

hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 131886302
methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 158435690
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556
hexyl-(2-hydroxyethyl)-dipentylazanium iodide
CID 139955217
2-hydroxyethyl(trioctyl)azanium chloride
CID 19925949
decyl-tris(2-hydroxyethyl)azanium chloride
CID 14854094
tris(2-hydroxyethyl)-nonylazanium bromide
CID 175684736
tridodecyl(2-hydroxyethyl)azanium bromide
CID 19925944
tridodecyl(2-hydroxyethyl)azanium chloride
CID 19925946
dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide
CID 175685284
didecyl-bis(2-hydroxyethyl)azanium hydroxide
CID 118483057
trihexyl(2-hydroxyethyl)azanium iodide
CID 89439534

Frequently Asked Questions

What is the IUPAC name of bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate?
The IUPAC name of bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate (CID 139970602) is bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate.
What is the SMILES notation for bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate?
The canonical SMILES for bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate is CCCCCCCCCCCCCCCC[N+](CCO)(CCO)CCO.CCCCCCCCCCCCCCCC[N+](CCO)(CCO)CCO.O=S(=O)([O-])[O-].
What is the InChIKey of bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate?
The InChIKey is UMVMEEWEJVRQMJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H48NO3.H2O4S/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(17-20-24,18-21-25)19-22-26;1-5(2,3)4/h2*24-26H,2-22H2,1H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate?
bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate has a molecular weight of 845.32 g/mol, XLogP of 7.18, 42 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate is sourced from PubChem (CID 139970602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).