1,5-dihydroxypentan-3-yl(octadec-9-enyl)azanium;methyl sulfate

C24H51NO6S — CID 3025004

IUPAC1,5-dihydroxypentan-3-yl(octadec-9-enyl)azanium;methyl sulfate
SMILESCCCCCCCCC=CCCCCCCCC[NH2+]C(CCO)CCO.COS(=O)(=O)[O-]
InChIInChI=1S/C23H47NO2.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-23(18-21-25)19-22-26;1-5-6(2,3)4/h9-10,23-26H,2-8,11-22H2,1H3;1H3,(H,2,3,4)
InChIKeyGITASUKBZBVXHQ-UHFFFAOYSA-N
MW481.74 g/mol
LogP3.81
Rot. Bonds22

About 1,5-dihydroxypentan-3-yl(octadec-9-enyl)azanium;methyl sulfate

1,5-dihydroxypentan-3-yl(octadec-9-enyl)azanium;methyl sulfate (PubChem CID 3025004) has the molecular formula C24H51NO6S and a molecular weight of 481.74 g/mol. Its IUPAC name is 1,5-dihydroxypentan-3-yl(octadec-9-enyl)azanium;methyl sulfate.

Molecular Properties

Compound Name1,5-dihydroxypentan-3-yl(octadec-9-enyl)azanium;methyl sulfate
PubChem CID3025004
Molecular FormulaC24H51NO6S
Molecular Weight481.74 g/mol
Exact Mass481.34
IUPAC Name1,5-dihydroxypentan-3-yl(octadec-9-enyl)azanium;methyl sulfate
SMILESCCCCCCCCC=CCCCCCCCC[NH2+]C(CCO)CCO.COS(=O)(=O)[O-]
InChIInChI=1S/C23H47NO2.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-23(18-21-25)19-22-26;1-5-6(2,3)4/h9-10,23-26H,2-8,11-22H2,1H3;1H3,(H,2,3,4)
InChIKeyGITASUKBZBVXHQ-UHFFFAOYSA-N
XLogP3.81
TPSA123.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.74
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 1,5-dihydroxypentan-3-yl(octadec-9-enyl)azanium;methyl sulfate?
The IUPAC name of 1,5-dihydroxypentan-3-yl(octadec-9-enyl)azanium;methyl sulfate (CID 3025004) is 1,5-dihydroxypentan-3-yl(octadec-9-enyl)azanium;methyl sulfate.
What is the SMILES notation for 1,5-dihydroxypentan-3-yl(octadec-9-enyl)azanium;methyl sulfate?
The canonical SMILES for 1,5-dihydroxypentan-3-yl(octadec-9-enyl)azanium;methyl sulfate is CCCCCCCCC=CCCCCCCCC[NH2+]C(CCO)CCO.COS(=O)(=O)[O-].
What is the InChIKey of 1,5-dihydroxypentan-3-yl(octadec-9-enyl)azanium;methyl sulfate?
The InChIKey is GITASUKBZBVXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO2.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-23(18-21-25)19-22-26;1-5-6(2,3)4/h9-10,23-26H,2-8,11-22H2,1H3;1H3,(H,2,3,4).
What are the key properties of 1,5-dihydroxypentan-3-yl(octadec-9-enyl)azanium;methyl sulfate?
1,5-dihydroxypentan-3-yl(octadec-9-enyl)azanium;methyl sulfate has a molecular weight of 481.74 g/mol, XLogP of 3.81, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydroxypentan-3-yl(octadec-9-enyl)azanium;methyl sulfate is sourced from PubChem (CID 3025004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).