methyl sulfate;trimethyl(2-octadecanoyloxyethyl)azanium

C24H51NO6S — CID 11329142

IUPACmethyl sulfate;trimethyl(2-octadecanoyloxyethyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C23H48NO2.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4;1-5-6(2,3)4/h5-22H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJYEDCBIXDUJNHA-UHFFFAOYSA-M
MW481.74 g/mol
LogP5.59
Rot. Bonds20

About methyl sulfate;trimethyl(2-octadecanoyloxyethyl)azanium

methyl sulfate;trimethyl(2-octadecanoyloxyethyl)azanium (PubChem CID 11329142) has the molecular formula C24H51NO6S and a molecular weight of 481.74 g/mol. Its IUPAC name is methyl sulfate;trimethyl(2-octadecanoyloxyethyl)azanium.

Molecular Properties

Compound Namemethyl sulfate;trimethyl(2-octadecanoyloxyethyl)azanium
PubChem CID11329142
Molecular FormulaC24H51NO6S
Molecular Weight481.74 g/mol
Exact Mass481.34
IUPAC Namemethyl sulfate;trimethyl(2-octadecanoyloxyethyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C23H48NO2.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4;1-5-6(2,3)4/h5-22H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJYEDCBIXDUJNHA-UHFFFAOYSA-M
XLogP5.59
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.74
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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;trimethyl(2-octadecanoyloxyethyl)azanium?
The IUPAC name of methyl sulfate;trimethyl(2-octadecanoyloxyethyl)azanium (CID 11329142) is methyl sulfate;trimethyl(2-octadecanoyloxyethyl)azanium.
What is the SMILES notation for methyl sulfate;trimethyl(2-octadecanoyloxyethyl)azanium?
The canonical SMILES for methyl sulfate;trimethyl(2-octadecanoyloxyethyl)azanium is CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;trimethyl(2-octadecanoyloxyethyl)azanium?
The InChIKey is JYEDCBIXDUJNHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H48NO2.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4;1-5-6(2,3)4/h5-22H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;trimethyl(2-octadecanoyloxyethyl)azanium?
methyl sulfate;trimethyl(2-octadecanoyloxyethyl)azanium has a molecular weight of 481.74 g/mol, XLogP of 5.59, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;trimethyl(2-octadecanoyloxyethyl)azanium is sourced from PubChem (CID 11329142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).