5-aminopentylsulfanyl hydrogen sulfate

C5H13NO4S2 — CID 90150544

IUPAC5-aminopentylsulfanyl hydrogen sulfate
SMILESNCCCCCSOS(=O)(=O)O
InChIInChI=1S/C5H13NO4S2/c6-4-2-1-3-5-11-10-12(7,8)9/h1-6H2,(H,7,8,9)
InChIKeyJLYIUPPCORGDIX-UHFFFAOYSA-N
MW215.30 g/mol
LogP0.58
Rot. Bonds7

About 5-aminopentylsulfanyl hydrogen sulfate

5-aminopentylsulfanyl hydrogen sulfate (PubChem CID 90150544) has the molecular formula C5H13NO4S2 and a molecular weight of 215.30 g/mol. Its IUPAC name is 5-aminopentylsulfanyl hydrogen sulfate.

Molecular Properties

Compound Name5-aminopentylsulfanyl hydrogen sulfate
PubChem CID90150544
Molecular FormulaC5H13NO4S2
Molecular Weight215.30 g/mol
Exact Mass215.03
IUPAC Name5-aminopentylsulfanyl hydrogen sulfate
SMILESNCCCCCSOS(=O)(=O)O
InChIInChI=1S/C5H13NO4S2/c6-4-2-1-3-5-11-10-12(7,8)9/h1-6H2,(H,7,8,9)
InChIKeyJLYIUPPCORGDIX-UHFFFAOYSA-N
XLogP0.58
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-aminononylsulfanyl hydrogen sulfate
CID 90150742
8-(dimethylamino)octylsulfanyl hydrogen sulfate
CID 141348794
methyl hydrogen sulfate;octadecan-1-amine
CID 173395931
butane-1,4-diamine;methanesulfonic acid
CID 160759082
methyl hydrogen sulfate;pentan-1-amine
CID 173267345
bis(nonan-1-amine);sulfuric acid
CID 3055201
dodecan-1-amine;dodecyl hydrogen sulfate
CID 159139860
azane;dodecan-1-amine;sulfuric acid
CID 173110292
12-aminododecaneperoxoic acid;sulfooxy hydrogen sulfate
CID 23167372
2-amino-3-sulfooxysulfanylpropanoic acid
CID 19078881
dialuminum;bis(hexane-1,6-diamine);trisulfate
CID 173360259
octatriacontane-1,38-diamine
CID 54235792

Frequently Asked Questions

What is the IUPAC name of 5-aminopentylsulfanyl hydrogen sulfate?
The IUPAC name of 5-aminopentylsulfanyl hydrogen sulfate (CID 90150544) is 5-aminopentylsulfanyl hydrogen sulfate.
What is the SMILES notation for 5-aminopentylsulfanyl hydrogen sulfate?
The canonical SMILES for 5-aminopentylsulfanyl hydrogen sulfate is NCCCCCSOS(=O)(=O)O.
What is the InChIKey of 5-aminopentylsulfanyl hydrogen sulfate?
The InChIKey is JLYIUPPCORGDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO4S2/c6-4-2-1-3-5-11-10-12(7,8)9/h1-6H2,(H,7,8,9).
What are the key properties of 5-aminopentylsulfanyl hydrogen sulfate?
5-aminopentylsulfanyl hydrogen sulfate has a molecular weight of 215.30 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminopentylsulfanyl hydrogen sulfate is sourced from PubChem (CID 90150544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).