methyl(tridecyl)azanium sulfate

C14H32NO4S- — CID 138754430

IUPACmethyl(tridecyl)azanium sulfate
SMILESCCCCCCCCCCCCC[NH2+]C.O=S(=O)([O-])[O-]
InChIInChI=1S/C14H31N.H2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-2;1-5(2,3)4/h15H,3-14H2,1-2H3;(H2,1,2,3,4)/p-1
InChIKeyVLYWHTZDYLPREZ-UHFFFAOYSA-M
MW310.48 g/mol
LogP2.15
Rot. Bonds12

About methyl(tridecyl)azanium sulfate

methyl(tridecyl)azanium sulfate (PubChem CID 138754430) has the molecular formula C14H32NO4S- and a molecular weight of 310.48 g/mol. Its IUPAC name is methyl(tridecyl)azanium sulfate.

Molecular Properties

Compound Namemethyl(tridecyl)azanium sulfate
PubChem CID138754430
Molecular FormulaC14H32NO4S-
Molecular Weight310.48 g/mol
Exact Mass310.21
IUPAC Namemethyl(tridecyl)azanium sulfate
SMILESCCCCCCCCCCCCC[NH2+]C.O=S(=O)([O-])[O-]
InChIInChI=1S/C14H31N.H2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-2;1-5(2,3)4/h15H,3-14H2,1-2H3;(H2,1,2,3,4)/p-1
InChIKeyVLYWHTZDYLPREZ-UHFFFAOYSA-M
XLogP2.15
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 52.15
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

dodecyl(methyl)azanium nitrate
CID 161374202
butyl(methyl)azanium;hydrogen sulfate
CID 156631435
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
methyl(tridecyl)azanium;pentanoate
CID 87857166
3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate
CID 141244074
octylazanium;sulfate
CID 87714647
butyl(methyl)azanium nitrate
CID 134897425
bis(nonan-1-amine);sulfate
CID 21153128
hexylazanium;sulfate
CID 88757421
dioctyltin(2+) sulfate
CID 160759291
dimethylazanium;pentane-1-sulfonate
CID 122481233

Frequently Asked Questions

What is the IUPAC name of methyl(tridecyl)azanium sulfate?
The IUPAC name of methyl(tridecyl)azanium sulfate (CID 138754430) is methyl(tridecyl)azanium sulfate.
What is the SMILES notation for methyl(tridecyl)azanium sulfate?
The canonical SMILES for methyl(tridecyl)azanium sulfate is CCCCCCCCCCCCC[NH2+]C.O=S(=O)([O-])[O-].
What is the InChIKey of methyl(tridecyl)azanium sulfate?
The InChIKey is VLYWHTZDYLPREZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H31N.H2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-2;1-5(2,3)4/h15H,3-14H2,1-2H3;(H2,1,2,3,4)/p-1.
What are the key properties of methyl(tridecyl)azanium sulfate?
methyl(tridecyl)azanium sulfate has a molecular weight of 310.48 g/mol, XLogP of 2.15, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(tridecyl)azanium sulfate is sourced from PubChem (CID 138754430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).