1-(dimethylamino)docosyl hydrogen sulfate

C24H51NO4S — CID 155092143

IUPAC1-(dimethylamino)docosyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCCCCC(OS(=O)(=O)O)N(C)C
InChIInChI=1S/C24H51NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25(2)3)29-30(26,27)28/h24H,4-23H2,1-3H3,(H,26,27,28)
InChIKeyRYVOGQZNIQWEKJ-UHFFFAOYSA-N
MW449.74 g/mol
LogP7.52
Rot. Bonds23

About 1-(dimethylamino)docosyl hydrogen sulfate

1-(dimethylamino)docosyl hydrogen sulfate (PubChem CID 155092143) has the molecular formula C24H51NO4S and a molecular weight of 449.74 g/mol. Its IUPAC name is 1-(dimethylamino)docosyl hydrogen sulfate.

Molecular Properties

Compound Name1-(dimethylamino)docosyl hydrogen sulfate
PubChem CID155092143
Molecular FormulaC24H51NO4S
Molecular Weight449.74 g/mol
Exact Mass449.35
IUPAC Name1-(dimethylamino)docosyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCCCCC(OS(=O)(=O)O)N(C)C
InChIInChI=1S/C24H51NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25(2)3)29-30(26,27)28/h24H,4-23H2,1-3H3,(H,26,27,28)
InChIKeyRYVOGQZNIQWEKJ-UHFFFAOYSA-N
XLogP7.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.74
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(dimethylamino)tetradecan-2-yl hydrogen sulfate
CID 88639547
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
decan-3-yl hydrogen sulfate
CID 88755449
1-trimethylsilylhexyl hydrogen sulfate
CID 19927062
2-methyldecan-3-yl hydrogen sulfate
CID 154505461
3-methyltridecan-2-yl hydrogen sulfate
CID 134207540
1-hydroxyhenicosan-3-yl hydrogen sulfate
CID 150445681
7-hydroxyheptadecan-8-yl hydrogen sulfate
CID 158526306
2-sulfooxydecan-3-yl hydrogen sulfate
CID 21409613
dimethyl(2-sulfooxydodecyl)sulfanium
CID 134927998
2-oxononadecan-10-yl hydrogen sulfate
CID 158336090

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)docosyl hydrogen sulfate?
The IUPAC name of 1-(dimethylamino)docosyl hydrogen sulfate (CID 155092143) is 1-(dimethylamino)docosyl hydrogen sulfate.
What is the SMILES notation for 1-(dimethylamino)docosyl hydrogen sulfate?
The canonical SMILES for 1-(dimethylamino)docosyl hydrogen sulfate is CCCCCCCCCCCCCCCCCCCCCC(OS(=O)(=O)O)N(C)C.
What is the InChIKey of 1-(dimethylamino)docosyl hydrogen sulfate?
The InChIKey is RYVOGQZNIQWEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25(2)3)29-30(26,27)28/h24H,4-23H2,1-3H3,(H,26,27,28).
What are the key properties of 1-(dimethylamino)docosyl hydrogen sulfate?
1-(dimethylamino)docosyl hydrogen sulfate has a molecular weight of 449.74 g/mol, XLogP of 7.52, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)docosyl hydrogen sulfate is sourced from PubChem (CID 155092143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).