hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium

C24H53NO7S — CID 131886302

IUPAChydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCO)(CCO)CCO.O=S(=O)([O-])O
InChIInChI=1S/C24H52NO3.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19-22-26,20-23-27)21-24-28;1-5(2,3)4/h26-28H,2-24H2,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyAOSXPBJYLLGZCP-UHFFFAOYSA-M
MW499.76 g/mol
LogP4.05
Rot. Bonds23

About hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium

hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium (PubChem CID 131886302) has the molecular formula C24H53NO7S and a molecular weight of 499.76 g/mol. Its IUPAC name is hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium.

Molecular Properties

Compound Namehydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium
PubChem CID131886302
Molecular FormulaC24H53NO7S
Molecular Weight499.76 g/mol
Exact Mass499.35
IUPAC Namehydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCO)(CCO)CCO.O=S(=O)([O-])O
InChIInChI=1S/C24H52NO3.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19-22-26,20-23-27)21-24-28;1-5(2,3)4/h26-28H,2-24H2,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyAOSXPBJYLLGZCP-UHFFFAOYSA-M
XLogP4.05
TPSA138.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.76
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
CID 139970602
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 158435690
hydrogen sulfate;tris-decyl(ethyl)azanium
CID 140570184
hydrogen sulfate;tetrabutylazanium
CID 520578
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556
hexyl-(2-hydroxyethyl)-dipentylazanium iodide
CID 139955217
tridodecyl(2-hydroxyethyl)azanium bromide
CID 19925944
tridodecyl(2-hydroxyethyl)azanium chloride
CID 19925946
2-hydroxyethyl(trioctyl)azanium chloride
CID 19925949
decyl-tris(2-hydroxyethyl)azanium chloride
CID 14854094
tris(2-hydroxyethyl)-nonylazanium bromide
CID 175684736

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium?
The IUPAC name of hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium (CID 131886302) is hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium.
What is the SMILES notation for hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium?
The canonical SMILES for hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](CCO)(CCO)CCO.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium?
The InChIKey is AOSXPBJYLLGZCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H52NO3.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19-22-26,20-23-27)21-24-28;1-5(2,3)4/h26-28H,2-24H2,1H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium?
hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium has a molecular weight of 499.76 g/mol, XLogP of 4.05, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium is sourced from PubChem (CID 131886302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).