dimethyl(pentadecyl)azanium;methyl sulfate

C18H41NO4S — CID 22912593

IUPACdimethyl(pentadecyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCC[NH+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C17H37N.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3;1-5-6(2,3)4/h4-17H2,1-3H3;1H3,(H,2,3,4)
InChIKeyIQIGDLOVGRGFPO-UHFFFAOYSA-N
MW367.60 g/mol
LogP3.32
Rot. Bonds15

About dimethyl(pentadecyl)azanium;methyl sulfate

dimethyl(pentadecyl)azanium;methyl sulfate (PubChem CID 22912593) has the molecular formula C18H41NO4S and a molecular weight of 367.60 g/mol. Its IUPAC name is dimethyl(pentadecyl)azanium;methyl sulfate.

Molecular Properties

Compound Namedimethyl(pentadecyl)azanium;methyl sulfate
PubChem CID22912593
Molecular FormulaC18H41NO4S
Molecular Weight367.60 g/mol
Exact Mass367.28
IUPAC Namedimethyl(pentadecyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCC[NH+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C17H37N.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3;1-5-6(2,3)4/h4-17H2,1-3H3;1H3,(H,2,3,4)
InChIKeyIQIGDLOVGRGFPO-UHFFFAOYSA-N
XLogP3.32
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.60
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of dimethyl(pentadecyl)azanium;methyl sulfate?
The IUPAC name of dimethyl(pentadecyl)azanium;methyl sulfate (CID 22912593) is dimethyl(pentadecyl)azanium;methyl sulfate.
What is the SMILES notation for dimethyl(pentadecyl)azanium;methyl sulfate?
The canonical SMILES for dimethyl(pentadecyl)azanium;methyl sulfate is CCCCCCCCCCCCCCC[NH+](C)C.COS(=O)(=O)[O-].
What is the InChIKey of dimethyl(pentadecyl)azanium;methyl sulfate?
The InChIKey is IQIGDLOVGRGFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3;1-5-6(2,3)4/h4-17H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of dimethyl(pentadecyl)azanium;methyl sulfate?
dimethyl(pentadecyl)azanium;methyl sulfate has a molecular weight of 367.60 g/mol, XLogP of 3.32, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(pentadecyl)azanium;methyl sulfate is sourced from PubChem (CID 22912593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).