methyl sulfate;trimethyl(phenyl)azanium

C10H17NO4S — CID 5284510

IUPACmethyl sulfate;trimethyl(phenyl)azanium
SMILESCOS(=O)(=O)[O-].C[N+](C)(C)c1ccccc1
InChIInChI=1S/C9H14N.CH4O4S/c1-10(2,3)9-7-5-4-6-8-9;1-5-6(2,3)4/h4-8H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyFVPMMSKYNHPFOI-UHFFFAOYSA-M
MW247.32 g/mol
LogP0.98
Rot. Bonds2

About methyl sulfate;trimethyl(phenyl)azanium

methyl sulfate;trimethyl(phenyl)azanium (PubChem CID 5284510) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is methyl sulfate;trimethyl(phenyl)azanium.

Molecular Properties

Compound Namemethyl sulfate;trimethyl(phenyl)azanium
PubChem CID5284510
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Namemethyl sulfate;trimethyl(phenyl)azanium
SMILESCOS(=O)(=O)[O-].C[N+](C)(C)c1ccccc1
InChIInChI=1S/C9H14N.CH4O4S/c1-10(2,3)9-7-5-4-6-8-9;1-5-6(2,3)4/h4-8H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyFVPMMSKYNHPFOI-UHFFFAOYSA-M
XLogP0.98
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl sulfate;trimethyl(phenyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl sulfate;trimethyl(phenyl)azanium?
The IUPAC name of methyl sulfate;trimethyl(phenyl)azanium (CID 5284510) is methyl sulfate;trimethyl(phenyl)azanium.
What is the SMILES notation for methyl sulfate;trimethyl(phenyl)azanium?
The canonical SMILES for methyl sulfate;trimethyl(phenyl)azanium is COS(=O)(=O)[O-].C[N+](C)(C)c1ccccc1.
What is the InChIKey of methyl sulfate;trimethyl(phenyl)azanium?
The InChIKey is FVPMMSKYNHPFOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N.CH4O4S/c1-10(2,3)9-7-5-4-6-8-9;1-5-6(2,3)4/h4-8H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;trimethyl(phenyl)azanium?
methyl sulfate;trimethyl(phenyl)azanium has a molecular weight of 247.32 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;trimethyl(phenyl)azanium is sourced from PubChem (CID 5284510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).