dimethyl-octadecyl-octylazanium;methyl sulfate

C29H63NO4S — CID 141119502

IUPACdimethyl-octadecyl-octylazanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C28H60N.CH4O4S/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-29(3,4)27-25-23-12-10-8-6-2;1-5-6(2,3)4/h5-28H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBZSGPDZLTINARP-UHFFFAOYSA-M
MW521.89 g/mol
LogP8.78
Rot. Bonds25

About dimethyl-octadecyl-octylazanium;methyl sulfate

dimethyl-octadecyl-octylazanium;methyl sulfate (PubChem CID 141119502) has the molecular formula C29H63NO4S and a molecular weight of 521.89 g/mol. Its IUPAC name is dimethyl-octadecyl-octylazanium;methyl sulfate.

Molecular Properties

Compound Namedimethyl-octadecyl-octylazanium;methyl sulfate
PubChem CID141119502
Molecular FormulaC29H63NO4S
Molecular Weight521.89 g/mol
Exact Mass521.45
IUPAC Namedimethyl-octadecyl-octylazanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C28H60N.CH4O4S/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-29(3,4)27-25-23-12-10-8-6-2;1-5-6(2,3)4/h5-28H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBZSGPDZLTINARP-UHFFFAOYSA-M
XLogP8.78
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.89
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dimethyl-octadecyl-octylazanium;methyl sulfate?
The IUPAC name of dimethyl-octadecyl-octylazanium;methyl sulfate (CID 141119502) is dimethyl-octadecyl-octylazanium;methyl sulfate.
What is the SMILES notation for dimethyl-octadecyl-octylazanium;methyl sulfate?
The canonical SMILES for dimethyl-octadecyl-octylazanium;methyl sulfate is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of dimethyl-octadecyl-octylazanium;methyl sulfate?
The InChIKey is BZSGPDZLTINARP-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H60N.CH4O4S/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-29(3,4)27-25-23-12-10-8-6-2;1-5-6(2,3)4/h5-28H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of dimethyl-octadecyl-octylazanium;methyl sulfate?
dimethyl-octadecyl-octylazanium;methyl sulfate has a molecular weight of 521.89 g/mol, XLogP of 8.78, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-octylazanium;methyl sulfate is sourced from PubChem (CID 141119502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).