methyl sulfate;trimethyl(2-tetradecanoyloxyethyl)azanium

C20H43NO6S — CID 11224050

IUPACmethyl sulfate;trimethyl(2-tetradecanoyloxyethyl)azanium
SMILESCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C19H40NO2.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(21)22-18-17-20(2,3)4;1-5-6(2,3)4/h5-18H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyHZIOSUKXICAXEF-UHFFFAOYSA-M
MW425.63 g/mol
LogP4.03
Rot. Bonds16

About methyl sulfate;trimethyl(2-tetradecanoyloxyethyl)azanium

methyl sulfate;trimethyl(2-tetradecanoyloxyethyl)azanium (PubChem CID 11224050) has the molecular formula C20H43NO6S and a molecular weight of 425.63 g/mol. Its IUPAC name is methyl sulfate;trimethyl(2-tetradecanoyloxyethyl)azanium.

Molecular Properties

Compound Namemethyl sulfate;trimethyl(2-tetradecanoyloxyethyl)azanium
PubChem CID11224050
Molecular FormulaC20H43NO6S
Molecular Weight425.63 g/mol
Exact Mass425.28
IUPAC Namemethyl sulfate;trimethyl(2-tetradecanoyloxyethyl)azanium
SMILESCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C19H40NO2.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(21)22-18-17-20(2,3)4;1-5-6(2,3)4/h5-18H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyHZIOSUKXICAXEF-UHFFFAOYSA-M
XLogP4.03
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.63
LogP ≤ 54.03
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-tetradecanoyloxyethyl)azanium?
The IUPAC name of methyl sulfate;trimethyl(2-tetradecanoyloxyethyl)azanium (CID 11224050) is methyl sulfate;trimethyl(2-tetradecanoyloxyethyl)azanium.
What is the SMILES notation for methyl sulfate;trimethyl(2-tetradecanoyloxyethyl)azanium?
The canonical SMILES for methyl sulfate;trimethyl(2-tetradecanoyloxyethyl)azanium is CCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;trimethyl(2-tetradecanoyloxyethyl)azanium?
The InChIKey is HZIOSUKXICAXEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H40NO2.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(21)22-18-17-20(2,3)4;1-5-6(2,3)4/h5-18H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;trimethyl(2-tetradecanoyloxyethyl)azanium?
methyl sulfate;trimethyl(2-tetradecanoyloxyethyl)azanium has a molecular weight of 425.63 g/mol, XLogP of 4.03, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;trimethyl(2-tetradecanoyloxyethyl)azanium is sourced from PubChem (CID 11224050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).