methyl sulfate;undecylazanium

C12H29NO4S — CID 18691759

IUPACmethyl sulfate;undecylazanium
SMILESCCCCCCCCCCC[NH3+].COS(=O)(=O)[O-]
InChIInChI=1S/C11H25N.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12;1-5-6(2,3)4/h2-12H2,1H3;1H3,(H,2,3,4)
InChIKeyAAVJXGIXAYILFU-UHFFFAOYSA-N
MW283.43 g/mol
LogP1.85
Rot. Bonds10

About methyl sulfate;undecylazanium

methyl sulfate;undecylazanium (PubChem CID 18691759) has the molecular formula C12H29NO4S and a molecular weight of 283.43 g/mol. Its IUPAC name is methyl sulfate;undecylazanium.

Molecular Properties

Compound Namemethyl sulfate;undecylazanium
PubChem CID18691759
Molecular FormulaC12H29NO4S
Molecular Weight283.43 g/mol
Exact Mass283.18
IUPAC Namemethyl sulfate;undecylazanium
SMILESCCCCCCCCCCC[NH3+].COS(=O)(=O)[O-]
InChIInChI=1S/C11H25N.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12;1-5-6(2,3)4/h2-12H2,1H3;1H3,(H,2,3,4)
InChIKeyAAVJXGIXAYILFU-UHFFFAOYSA-N
XLogP1.85
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octylazanium;sulfate
CID 87714647
hexylazanium;sulfate
CID 88757421
methanesulfonate;bis(octadecylazanium)
CID 172868209
methyl sulfate;nonadecylsulfanium
CID 160994497
dodecylazanium;ethene;sulfate
CID 157096018
dodecylazanium;propane-1-sulfonate
CID 161057957
butylazanium;sulfate
CID 86618199
hexyl(dimethyl)sulfanium;methyl sulfate
CID 88683153
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
azane;methyl sulfate;trimethyl(tetradecyl)azanium
CID 172859369
undecylazanium bromide
CID 87480687
tris(octadecylazanium);tribromide
CID 141071881

Frequently Asked Questions

What is the IUPAC name of methyl sulfate;undecylazanium?
The IUPAC name of methyl sulfate;undecylazanium (CID 18691759) is methyl sulfate;undecylazanium.
What is the SMILES notation for methyl sulfate;undecylazanium?
The canonical SMILES for methyl sulfate;undecylazanium is CCCCCCCCCCC[NH3+].COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;undecylazanium?
The InChIKey is AAVJXGIXAYILFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12;1-5-6(2,3)4/h2-12H2,1H3;1H3,(H,2,3,4).
What are the key properties of methyl sulfate;undecylazanium?
methyl sulfate;undecylazanium has a molecular weight of 283.43 g/mol, XLogP of 1.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;undecylazanium is sourced from PubChem (CID 18691759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).