methyl sulfate;trimethyl(propyl)azanium

C7H19NO4S — CID 18752346

IUPACmethyl sulfate;trimethyl(propyl)azanium
SMILESCCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C6H16N.CH4O4S/c1-5-6-7(2,3)4;1-5-6(2,3)4/h5-6H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyQNTJKRDAWNRWRV-UHFFFAOYSA-M
MW213.30 g/mol
LogP0.20
Rot. Bonds3

About methyl sulfate;trimethyl(propyl)azanium

methyl sulfate;trimethyl(propyl)azanium (PubChem CID 18752346) has the molecular formula C7H19NO4S and a molecular weight of 213.30 g/mol. Its IUPAC name is methyl sulfate;trimethyl(propyl)azanium.

Molecular Properties

Compound Namemethyl sulfate;trimethyl(propyl)azanium
PubChem CID18752346
Molecular FormulaC7H19NO4S
Molecular Weight213.30 g/mol
Exact Mass213.10
IUPAC Namemethyl sulfate;trimethyl(propyl)azanium
SMILESCCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C6H16N.CH4O4S/c1-5-6-7(2,3)4;1-5-6(2,3)4/h5-6H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyQNTJKRDAWNRWRV-UHFFFAOYSA-M
XLogP0.20
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.20
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl sulfate;trimethyl(propyl)azanium?
The IUPAC name of methyl sulfate;trimethyl(propyl)azanium (CID 18752346) is methyl sulfate;trimethyl(propyl)azanium.
What is the SMILES notation for methyl sulfate;trimethyl(propyl)azanium?
The canonical SMILES for methyl sulfate;trimethyl(propyl)azanium is CCC[N+](C)(C)C.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;trimethyl(propyl)azanium?
The InChIKey is QNTJKRDAWNRWRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16N.CH4O4S/c1-5-6-7(2,3)4;1-5-6(2,3)4/h5-6H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;trimethyl(propyl)azanium?
methyl sulfate;trimethyl(propyl)azanium has a molecular weight of 213.30 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;trimethyl(propyl)azanium is sourced from PubChem (CID 18752346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).