azanium [4-hydroxy-2,2-bis(2-hydroxyethyl)butyl] sulfate

C8H21NO7S — CID 141385996

IUPACazanium [4-hydroxy-2,2-bis(2-hydroxyethyl)butyl] sulfate
SMILESO=S(=O)([O-])OCC(CCO)(CCO)CCO.[NH4+]
InChIInChI=1S/C8H18O7S.H3N/c9-4-1-8(2-5-10,3-6-11)7-15-16(12,13)14;/h9-11H,1-7H2,(H,12,13,14);1H3
InChIKeyNLILHMQHISYORD-UHFFFAOYSA-N
MW275.32 g/mol
LogP-1.03
Rot. Bonds9

About azanium [4-hydroxy-2,2-bis(2-hydroxyethyl)butyl] sulfate

azanium [4-hydroxy-2,2-bis(2-hydroxyethyl)butyl] sulfate (PubChem CID 141385996) has the molecular formula C8H21NO7S and a molecular weight of 275.32 g/mol. Its IUPAC name is azanium [4-hydroxy-2,2-bis(2-hydroxyethyl)butyl] sulfate.

Molecular Properties

Compound Nameazanium [4-hydroxy-2,2-bis(2-hydroxyethyl)butyl] sulfate
PubChem CID141385996
Molecular FormulaC8H21NO7S
Molecular Weight275.32 g/mol
Exact Mass275.10
IUPAC Nameazanium [4-hydroxy-2,2-bis(2-hydroxyethyl)butyl] sulfate
SMILESO=S(=O)([O-])OCC(CCO)(CCO)CCO.[NH4+]
InChIInChI=1S/C8H18O7S.H3N/c9-4-1-8(2-5-10,3-6-11)7-15-16(12,13)14;/h9-11H,1-7H2,(H,12,13,14);1H3
InChIKeyNLILHMQHISYORD-UHFFFAOYSA-N
XLogP-1.03
TPSA163.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

potassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate
CID 168867676
dilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate
CID 118676398
hydron;2-hydroxyethyl sulfate
CID 173263896
azanium;[2-(hydroxymethyl)-3-methanidyloxy-2-methylpropyl] sulfate;bis(rutherfordium)
CID 159123534
sodium hydroxymethyl sulfate
CID 23709001
diazanium;ethane-1,2-diol;sulfate
CID 21328662
lithium fluoromethyl sulfate
CID 118676430
lithium 5-hydroxypentyl sulfate
CID 23563916
12-hydroxydodecyl sulfate
CID 167388974
[4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate
CID 88530436
ethyl sulfate;tetramethylphosphanium
CID 161050866
sodium [2-(hydroxymethyl)-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propyl] sulfate
CID 159869263

Frequently Asked Questions

What is the IUPAC name of azanium [4-hydroxy-2,2-bis(2-hydroxyethyl)butyl] sulfate?
The IUPAC name of azanium [4-hydroxy-2,2-bis(2-hydroxyethyl)butyl] sulfate (CID 141385996) is azanium [4-hydroxy-2,2-bis(2-hydroxyethyl)butyl] sulfate.
What is the SMILES notation for azanium [4-hydroxy-2,2-bis(2-hydroxyethyl)butyl] sulfate?
The canonical SMILES for azanium [4-hydroxy-2,2-bis(2-hydroxyethyl)butyl] sulfate is O=S(=O)([O-])OCC(CCO)(CCO)CCO.[NH4+].
What is the InChIKey of azanium [4-hydroxy-2,2-bis(2-hydroxyethyl)butyl] sulfate?
The InChIKey is NLILHMQHISYORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O7S.H3N/c9-4-1-8(2-5-10,3-6-11)7-15-16(12,13)14;/h9-11H,1-7H2,(H,12,13,14);1H3.
What are the key properties of azanium [4-hydroxy-2,2-bis(2-hydroxyethyl)butyl] sulfate?
azanium [4-hydroxy-2,2-bis(2-hydroxyethyl)butyl] sulfate has a molecular weight of 275.32 g/mol, XLogP of -1.03, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium [4-hydroxy-2,2-bis(2-hydroxyethyl)butyl] sulfate is sourced from PubChem (CID 141385996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).