3-aminopentan-3-yl hydrogen sulfate

C5H13NO4S — CID 88690327

IUPAC3-aminopentan-3-yl hydrogen sulfate
SMILESCCC(N)(CC)OS(=O)(=O)O
InChIInChI=1S/C5H13NO4S/c1-3-5(6,4-2)10-11(7,8)9/h3-4,6H2,1-2H3,(H,7,8,9)
InChIKeyRHQVFYNDKKYLQY-UHFFFAOYSA-N
MW183.23 g/mol
LogP0.28
Rot. Bonds4

About 3-aminopentan-3-yl hydrogen sulfate

3-aminopentan-3-yl hydrogen sulfate (PubChem CID 88690327) has the molecular formula C5H13NO4S and a molecular weight of 183.23 g/mol. Its IUPAC name is 3-aminopentan-3-yl hydrogen sulfate.

Molecular Properties

Compound Name3-aminopentan-3-yl hydrogen sulfate
PubChem CID88690327
Molecular FormulaC5H13NO4S
Molecular Weight183.23 g/mol
Exact Mass183.06
IUPAC Name3-aminopentan-3-yl hydrogen sulfate
SMILESCCC(N)(CC)OS(=O)(=O)O
InChIInChI=1S/C5H13NO4S/c1-3-5(6,4-2)10-11(7,8)9/h3-4,6H2,1-2H3,(H,7,8,9)
InChIKeyRHQVFYNDKKYLQY-UHFFFAOYSA-N
XLogP0.28
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxybutan-2-yl hydrogen sulfate;methanamine
CID 174633946
2-fluorobutan-2-yl hydrogen sulfate
CID 87625275
1,1-diaminopropane-1-sulfonic acid
CID 87299428
2-aminobutan-2-ol;azane;sulfuric acid
CID 174805988
1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate
CID 118489560
2-aminobutan-2-ol;methanesulfonic acid;hydrochloride
CID 174426895
2-hydroxypropan-2-yl hydrogen sulfate
CID 57168677
(3-amino-2-methylhexan-2-yl) hydrogen sulfate
CID 151799354
(1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate
CID 75593299
3-ethylpentan-3-ylphosphanyl hydrogen sulfate
CID 142725561
(2S)-2-amino-2-methylbutanoic acid;sulfuric acid
CID 175752113
sodium;azane;tert-butyl hydrogen sulfate;hydride
CID 173398324

Frequently Asked Questions

What is the IUPAC name of 3-aminopentan-3-yl hydrogen sulfate?
The IUPAC name of 3-aminopentan-3-yl hydrogen sulfate (CID 88690327) is 3-aminopentan-3-yl hydrogen sulfate.
What is the SMILES notation for 3-aminopentan-3-yl hydrogen sulfate?
The canonical SMILES for 3-aminopentan-3-yl hydrogen sulfate is CCC(N)(CC)OS(=O)(=O)O.
What is the InChIKey of 3-aminopentan-3-yl hydrogen sulfate?
The InChIKey is RHQVFYNDKKYLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO4S/c1-3-5(6,4-2)10-11(7,8)9/h3-4,6H2,1-2H3,(H,7,8,9).
What are the key properties of 3-aminopentan-3-yl hydrogen sulfate?
3-aminopentan-3-yl hydrogen sulfate has a molecular weight of 183.23 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopentan-3-yl hydrogen sulfate is sourced from PubChem (CID 88690327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).