azanium (1-hydroxy-6-oxohenicosan-3-yl) sulfate

C21H45NO6S — CID 141281849

IUPACazanium (1-hydroxy-6-oxohenicosan-3-yl) sulfate
SMILESCCCCCCCCCCCCCCCC(=O)CCC(CCO)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C21H42O6S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)16-17-21(18-19-22)27-28(24,25)26;/h21-22H,2-19H2,1H3,(H,24,25,26);1H3
InChIKeySOGLVXXCNSBYHA-UHFFFAOYSA-N
MW439.66 g/mol
LogP5.42
Rot. Bonds21

About azanium (1-hydroxy-6-oxohenicosan-3-yl) sulfate

azanium (1-hydroxy-6-oxohenicosan-3-yl) sulfate (PubChem CID 141281849) has the molecular formula C21H45NO6S and a molecular weight of 439.66 g/mol. Its IUPAC name is azanium (1-hydroxy-6-oxohenicosan-3-yl) sulfate.

Molecular Properties

Compound Nameazanium (1-hydroxy-6-oxohenicosan-3-yl) sulfate
PubChem CID141281849
Molecular FormulaC21H45NO6S
Molecular Weight439.66 g/mol
Exact Mass439.30
IUPAC Nameazanium (1-hydroxy-6-oxohenicosan-3-yl) sulfate
SMILESCCCCCCCCCCCCCCCC(=O)CCC(CCO)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C21H42O6S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)16-17-21(18-19-22)27-28(24,25)26;/h21-22H,2-19H2,1H3,(H,24,25,26);1H3
InChIKeySOGLVXXCNSBYHA-UHFFFAOYSA-N
XLogP5.42
TPSA140.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.66
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

sodium 1-carboxyheptadecan-8-yl sulfate
CID 23668646
sodium nonacosan-15-yl sulfate
CID 175684938
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium nonadecan-5-yl sulfate
CID 175685922
sodium octadecan-5-yl sulfate
CID 172840129
sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate
CID 23678412
1-hydroxyhenicosan-3-yl hydrogen sulfate
CID 150445681
1-hydroxytridecan-7-one
CID 87401341
1-hydroxynonadecan-4-one
CID 91351841
28-hydroxyoctacosan-7-one
CID 15088059
1-hydroxydotriacontan-15-one
CID 71420958
sodium [(4R)-octan-4-yl] sulfate
CID 101368575

Frequently Asked Questions

What is the IUPAC name of azanium (1-hydroxy-6-oxohenicosan-3-yl) sulfate?
The IUPAC name of azanium (1-hydroxy-6-oxohenicosan-3-yl) sulfate (CID 141281849) is azanium (1-hydroxy-6-oxohenicosan-3-yl) sulfate.
What is the SMILES notation for azanium (1-hydroxy-6-oxohenicosan-3-yl) sulfate?
The canonical SMILES for azanium (1-hydroxy-6-oxohenicosan-3-yl) sulfate is CCCCCCCCCCCCCCCC(=O)CCC(CCO)OS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium (1-hydroxy-6-oxohenicosan-3-yl) sulfate?
The InChIKey is SOGLVXXCNSBYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O6S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)16-17-21(18-19-22)27-28(24,25)26;/h21-22H,2-19H2,1H3,(H,24,25,26);1H3.
What are the key properties of azanium (1-hydroxy-6-oxohenicosan-3-yl) sulfate?
azanium (1-hydroxy-6-oxohenicosan-3-yl) sulfate has a molecular weight of 439.66 g/mol, XLogP of 5.42, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (1-hydroxy-6-oxohenicosan-3-yl) sulfate is sourced from PubChem (CID 141281849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).