methyl hydrogen sulfate;trioctylazanium

C25H56NO4S+ — CID 86650352

IUPACmethyl hydrogen sulfate;trioctylazanium
SMILESCCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C24H51N.CH4O4S/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-5-6(2,3)4/h4-24H2,1-3H3;1H3,(H,2,3,4)/p+1
InChIKeyIZCXRHJRUQKMPT-UHFFFAOYSA-O
MW466.79 g/mol
LogP6.39
Rot. Bonds22

About methyl hydrogen sulfate;trioctylazanium

methyl hydrogen sulfate;trioctylazanium (PubChem CID 86650352) has the molecular formula C25H56NO4S+ and a molecular weight of 466.79 g/mol. Its IUPAC name is methyl hydrogen sulfate;trioctylazanium.

Molecular Properties

Compound Namemethyl hydrogen sulfate;trioctylazanium
PubChem CID86650352
Molecular FormulaC25H56NO4S+
Molecular Weight466.79 g/mol
Exact Mass466.39
IUPAC Namemethyl hydrogen sulfate;trioctylazanium
SMILESCCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C24H51N.CH4O4S/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-5-6(2,3)4/h4-24H2,1-3H3;1H3,(H,2,3,4)/p+1
InChIKeyIZCXRHJRUQKMPT-UHFFFAOYSA-O
XLogP6.39
TPSA68.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.79
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;trioctylazanium?
The IUPAC name of methyl hydrogen sulfate;trioctylazanium (CID 86650352) is methyl hydrogen sulfate;trioctylazanium.
What is the SMILES notation for methyl hydrogen sulfate;trioctylazanium?
The canonical SMILES for methyl hydrogen sulfate;trioctylazanium is CCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;trioctylazanium?
The InChIKey is IZCXRHJRUQKMPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H51N.CH4O4S/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-5-6(2,3)4/h4-24H2,1-3H3;1H3,(H,2,3,4)/p+1.
What are the key properties of methyl hydrogen sulfate;trioctylazanium?
methyl hydrogen sulfate;trioctylazanium has a molecular weight of 466.79 g/mol, XLogP of 6.39, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;trioctylazanium is sourced from PubChem (CID 86650352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).