methyl sulfate;tris(2-hydroxyethoxy)-methylazanium

C8H21NO10S — CID 87130056

IUPACmethyl sulfate;tris(2-hydroxyethoxy)-methylazanium
SMILESCOS(=O)(=O)[O-].C[N+](OCCO)(OCCO)OCCO
InChIInChI=1S/C7H18NO6.CH4O4S/c1-8(12-5-2-9,13-6-3-10)14-7-4-11;1-5-6(2,3)4/h9-11H,2-7H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyKGCKQUOOOFFUCZ-UHFFFAOYSA-M
MW323.32 g/mol
LogP-2.70
Rot. Bonds10

About methyl sulfate;tris(2-hydroxyethoxy)-methylazanium

methyl sulfate;tris(2-hydroxyethoxy)-methylazanium (PubChem CID 87130056) has the molecular formula C8H21NO10S and a molecular weight of 323.32 g/mol. Its IUPAC name is methyl sulfate;tris(2-hydroxyethoxy)-methylazanium.

Molecular Properties

Compound Namemethyl sulfate;tris(2-hydroxyethoxy)-methylazanium
PubChem CID87130056
Molecular FormulaC8H21NO10S
Molecular Weight323.32 g/mol
Exact Mass323.09
IUPAC Namemethyl sulfate;tris(2-hydroxyethoxy)-methylazanium
SMILESCOS(=O)(=O)[O-].C[N+](OCCO)(OCCO)OCCO
InChIInChI=1S/C7H18NO6.CH4O4S/c1-8(12-5-2-9,13-6-3-10)14-7-4-11;1-5-6(2,3)4/h9-11H,2-7H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyKGCKQUOOOFFUCZ-UHFFFAOYSA-M
XLogP-2.70
TPSA154.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 5-2.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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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Frequently Asked Questions

What is the IUPAC name of methyl sulfate;tris(2-hydroxyethoxy)-methylazanium?
The IUPAC name of methyl sulfate;tris(2-hydroxyethoxy)-methylazanium (CID 87130056) is methyl sulfate;tris(2-hydroxyethoxy)-methylazanium.
What is the SMILES notation for methyl sulfate;tris(2-hydroxyethoxy)-methylazanium?
The canonical SMILES for methyl sulfate;tris(2-hydroxyethoxy)-methylazanium is COS(=O)(=O)[O-].C[N+](OCCO)(OCCO)OCCO.
What is the InChIKey of methyl sulfate;tris(2-hydroxyethoxy)-methylazanium?
The InChIKey is KGCKQUOOOFFUCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H18NO6.CH4O4S/c1-8(12-5-2-9,13-6-3-10)14-7-4-11;1-5-6(2,3)4/h9-11H,2-7H2,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;tris(2-hydroxyethoxy)-methylazanium?
methyl sulfate;tris(2-hydroxyethoxy)-methylazanium has a molecular weight of 323.32 g/mol, XLogP of -2.70, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;tris(2-hydroxyethoxy)-methylazanium is sourced from PubChem (CID 87130056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).