butylazanium;nonadecyl sulfate

C23H51NO4S — CID 18691747

IUPACbutylazanium;nonadecyl sulfate
SMILESCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCC[NH3+]
InChIInChI=1S/C19H40O4S.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24(20,21)22;1-2-3-4-5/h2-19H2,1H3,(H,20,21,22);2-5H2,1H3
InChIKeyWEZLGWLPKMCGNY-UHFFFAOYSA-N
MW437.73 g/mol
LogP6.14
Rot. Bonds21

About butylazanium;nonadecyl sulfate

butylazanium;nonadecyl sulfate (PubChem CID 18691747) has the molecular formula C23H51NO4S and a molecular weight of 437.73 g/mol. Its IUPAC name is butylazanium;nonadecyl sulfate.

Molecular Properties

Compound Namebutylazanium;nonadecyl sulfate
PubChem CID18691747
Molecular FormulaC23H51NO4S
Molecular Weight437.73 g/mol
Exact Mass437.35
IUPAC Namebutylazanium;nonadecyl sulfate
SMILESCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCC[NH3+]
InChIInChI=1S/C19H40O4S.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24(20,21)22;1-2-3-4-5/h2-19H2,1H3,(H,20,21,22);2-5H2,1H3
InChIKeyWEZLGWLPKMCGNY-UHFFFAOYSA-N
XLogP6.14
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.73
LogP ≤ 56.14
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 butylazanium;nonadecyl sulfate?
The IUPAC name of butylazanium;nonadecyl sulfate (CID 18691747) is butylazanium;nonadecyl sulfate.
What is the SMILES notation for butylazanium;nonadecyl sulfate?
The canonical SMILES for butylazanium;nonadecyl sulfate is CCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCC[NH3+].
What is the InChIKey of butylazanium;nonadecyl sulfate?
The InChIKey is WEZLGWLPKMCGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O4S.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24(20,21)22;1-2-3-4-5/h2-19H2,1H3,(H,20,21,22);2-5H2,1H3.
What are the key properties of butylazanium;nonadecyl sulfate?
butylazanium;nonadecyl sulfate has a molecular weight of 437.73 g/mol, XLogP of 6.14, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butylazanium;nonadecyl sulfate is sourced from PubChem (CID 18691747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).