di(docosyl)-dimethylazanium;methyl sulfate

C47H99NO4S — CID 22020493

IUPACdi(docosyl)-dimethylazanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C46H96N.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47(3,4)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h5-46H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeySUJJVADBDGTKJX-UHFFFAOYSA-M
MW774.38 g/mol
LogP15.80
Rot. Bonds43

About di(docosyl)-dimethylazanium;methyl sulfate

di(docosyl)-dimethylazanium;methyl sulfate (PubChem CID 22020493) has the molecular formula C47H99NO4S and a molecular weight of 774.38 g/mol. Its IUPAC name is di(docosyl)-dimethylazanium;methyl sulfate.

Molecular Properties

Compound Namedi(docosyl)-dimethylazanium;methyl sulfate
PubChem CID22020493
Molecular FormulaC47H99NO4S
Molecular Weight774.38 g/mol
Exact Mass773.73
IUPAC Namedi(docosyl)-dimethylazanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C46H96N.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47(3,4)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h5-46H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeySUJJVADBDGTKJX-UHFFFAOYSA-M
XLogP15.80
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.38
LogP ≤ 515.80
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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Related Compounds

Cetrimonium Methosulfate
CID 103114
1-Octadecanaminium, N,N,N-trimethyl-, methyl sulfate (1:1)
CID 87750
Behentrimonium Methosulfate
CID 157846
Dimethyldioctadecylammonium methyl sulfate
CID 77450
1-Hexadecanaminium, N-ethyl-N,N-dimethyl-, ethyl sulfate (1:1)
CID 68650
1-Hexadecanaminium, N,N,N-trimethyl-, sulfate (1:1)
CID 109763
Caprylyltrimethylammonium methosulfate
CID 103084
1-Heptadecanaminium, N,N,N-trimethyl-, methyl sulfate (1:1)
CID 46048
1-Octadecanaminium, N,N-dimethyl-N-octadecyl-, sulfate (1:1)
CID 93545
Tetradonium methosulfate
CID 103085
Lauryltrimethylammonium methosulfate
CID 83621
Stearyl ethylhexyldimonium methosulfate
CID 71587741

Frequently Asked Questions

What is the IUPAC name of di(docosyl)-dimethylazanium;methyl sulfate?
The IUPAC name of di(docosyl)-dimethylazanium;methyl sulfate (CID 22020493) is di(docosyl)-dimethylazanium;methyl sulfate.
What is the SMILES notation for di(docosyl)-dimethylazanium;methyl sulfate?
The canonical SMILES for di(docosyl)-dimethylazanium;methyl sulfate is CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of di(docosyl)-dimethylazanium;methyl sulfate?
The InChIKey is SUJJVADBDGTKJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H96N.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47(3,4)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h5-46H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of di(docosyl)-dimethylazanium;methyl sulfate?
di(docosyl)-dimethylazanium;methyl sulfate has a molecular weight of 774.38 g/mol, XLogP of 15.80, 43 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for di(docosyl)-dimethylazanium;methyl sulfate is sourced from PubChem (CID 22020493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).