3-piperidin-1-ylpropyl hydrogen sulfate

C8H17NO4S — CID 56993472

IUPAC3-piperidin-1-ylpropyl hydrogen sulfate
SMILESO=S(=O)(O)OCCCN1CCCCC1
InChIInChI=1S/C8H17NO4S/c10-14(11,12)13-8-4-7-9-5-2-1-3-6-9/h1-8H2,(H,10,11,12)
InChIKeyPQIFMXAWDWQZSU-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.68
Rot. Bonds5

About 3-piperidin-1-ylpropyl hydrogen sulfate

3-piperidin-1-ylpropyl hydrogen sulfate (PubChem CID 56993472) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl hydrogen sulfate.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl hydrogen sulfate
PubChem CID56993472
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name3-piperidin-1-ylpropyl hydrogen sulfate
SMILESO=S(=O)(O)OCCCN1CCCCC1
InChIInChI=1S/C8H17NO4S/c10-14(11,12)13-8-4-7-9-5-2-1-3-6-9/h1-8H2,(H,10,11,12)
InChIKeyPQIFMXAWDWQZSU-UHFFFAOYSA-N
XLogP0.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.68
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'}

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Related Compounds

1-butylpiperidine;propyl hydrogen sulfate
CID 173126609
hydroxy-oxo-(10-piperidin-1-yldecoxy)-sulfanylidene-λ6-sulfane
CID 150063796
2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate
CID 89332996
3-piperidin-1-ylpropyl hydrogen carbonate
CID 23210465
1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid
CID 170842152
3-piperidin-1-ylpropyl formate
CID 54144211
3-piperidin-1-ylpropyl N-[6-(3-piperidin-1-ylpropoxycarbonylamino)hexyl]carbamate
CID 156847315
1-decylpiperidine;methanesulfonic acid
CID 175874627
3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate
CID 156847303
1-(3-methyliodanuidyloxypropyl)piperidine
CID 162683920
3-(azocan-1-yl)propane-1-sulfonyl chloride
CID 112594604
methanesulfonic acid;1-nonylpyrrolidine
CID 175874971

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylpropyl hydrogen sulfate?
The IUPAC name of 3-piperidin-1-ylpropyl hydrogen sulfate (CID 56993472) is 3-piperidin-1-ylpropyl hydrogen sulfate.
What is the SMILES notation for 3-piperidin-1-ylpropyl hydrogen sulfate?
The canonical SMILES for 3-piperidin-1-ylpropyl hydrogen sulfate is O=S(=O)(O)OCCCN1CCCCC1.
What is the InChIKey of 3-piperidin-1-ylpropyl hydrogen sulfate?
The InChIKey is PQIFMXAWDWQZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c10-14(11,12)13-8-4-7-9-5-2-1-3-6-9/h1-8H2,(H,10,11,12).
What are the key properties of 3-piperidin-1-ylpropyl hydrogen sulfate?
3-piperidin-1-ylpropyl hydrogen sulfate has a molecular weight of 223.29 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylpropyl hydrogen sulfate is sourced from PubChem (CID 56993472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).