ethyl sulfate;tributyl(methyl)azanium

C15H35NO4S — CID 18442122

IUPACethyl sulfate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C13H30N.C2H6O4S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-2-6-7(3,4)5/h5-13H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyRMFCYPUKWBZTFY-UHFFFAOYSA-M
MW325.52 g/mol
LogP3.32
Rot. Bonds11

About ethyl sulfate;tributyl(methyl)azanium

ethyl sulfate;tributyl(methyl)azanium (PubChem CID 18442122) has the molecular formula C15H35NO4S and a molecular weight of 325.52 g/mol. Its IUPAC name is ethyl sulfate;tributyl(methyl)azanium.

Molecular Properties

Compound Nameethyl sulfate;tributyl(methyl)azanium
PubChem CID18442122
Molecular FormulaC15H35NO4S
Molecular Weight325.52 g/mol
Exact Mass325.23
IUPAC Nameethyl sulfate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C13H30N.C2H6O4S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-2-6-7(3,4)5/h5-13H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyRMFCYPUKWBZTFY-UHFFFAOYSA-M
XLogP3.32
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 53.32
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 ethyl sulfate;tributyl(methyl)azanium?
The IUPAC name of ethyl sulfate;tributyl(methyl)azanium (CID 18442122) is ethyl sulfate;tributyl(methyl)azanium.
What is the SMILES notation for ethyl sulfate;tributyl(methyl)azanium?
The canonical SMILES for ethyl sulfate;tributyl(methyl)azanium is CCCC[N+](C)(CCCC)CCCC.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl sulfate;tributyl(methyl)azanium?
The InChIKey is RMFCYPUKWBZTFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N.C2H6O4S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-2-6-7(3,4)5/h5-13H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of ethyl sulfate;tributyl(methyl)azanium?
ethyl sulfate;tributyl(methyl)azanium has a molecular weight of 325.52 g/mol, XLogP of 3.32, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl sulfate;tributyl(methyl)azanium is sourced from PubChem (CID 18442122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).