1-ethylpiperidin-1-ium;hydrogen sulfate

C7H17NO4S — CID 139910002

IUPAC1-ethylpiperidin-1-ium;hydrogen sulfate
SMILESCC[NH+]1CCCCC1.O=S(=O)([O-])O
InChIInChI=1S/C7H15N.H2O4S/c1-2-8-6-4-3-5-7-8;1-5(2,3)4/h2-7H2,1H3;(H2,1,2,3,4)
InChIKeyXAZXBWHQACDLAC-UHFFFAOYSA-N
MW211.28 g/mol
LogP-0.92
Rot. Bonds1

About 1-ethylpiperidin-1-ium;hydrogen sulfate

1-ethylpiperidin-1-ium;hydrogen sulfate (PubChem CID 139910002) has the molecular formula C7H17NO4S and a molecular weight of 211.28 g/mol. Its IUPAC name is 1-ethylpiperidin-1-ium;hydrogen sulfate.

Molecular Properties

Compound Name1-ethylpiperidin-1-ium;hydrogen sulfate
PubChem CID139910002
Molecular FormulaC7H17NO4S
Molecular Weight211.28 g/mol
Exact Mass211.09
IUPAC Name1-ethylpiperidin-1-ium;hydrogen sulfate
SMILESCC[NH+]1CCCCC1.O=S(=O)([O-])O
InChIInChI=1S/C7H15N.H2O4S/c1-2-8-6-4-3-5-7-8;1-5(2,3)4/h2-7H2,1H3;(H2,1,2,3,4)
InChIKeyXAZXBWHQACDLAC-UHFFFAOYSA-N
XLogP-0.92
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Piperidine sulfate
CID 12196056
Piperidinium bisulfate
CID 69044781
Tributylammoniumhydrogensulfat
CID 129651645
Piperidinium-methyl sulphate
CID 129720361
1-Methylpiperidinium hydrogensulfate
CID 134716141
Sulfuric acid--N-pentylpentan-1-amine (1/1)
CID 71366163
N,N-dimethylhexylammonium bisulfate
CID 132279981
Piperidine;sulfurous acid
CID 12196057
Hydrogen sulfate;tripentylazanium
CID 21318240
1,1-Dimethylpiperidin-1-ium;sulfuric acid
CID 67277289
piperidine;sulfurothioic O-acid
CID 67609084
3-Methylpiperidine;sulfuric acid
CID 68135982

Frequently Asked Questions

What is the IUPAC name of 1-ethylpiperidin-1-ium;hydrogen sulfate?
The IUPAC name of 1-ethylpiperidin-1-ium;hydrogen sulfate (CID 139910002) is 1-ethylpiperidin-1-ium;hydrogen sulfate.
What is the SMILES notation for 1-ethylpiperidin-1-ium;hydrogen sulfate?
The canonical SMILES for 1-ethylpiperidin-1-ium;hydrogen sulfate is CC[NH+]1CCCCC1.O=S(=O)([O-])O.
What is the InChIKey of 1-ethylpiperidin-1-ium;hydrogen sulfate?
The InChIKey is XAZXBWHQACDLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N.H2O4S/c1-2-8-6-4-3-5-7-8;1-5(2,3)4/h2-7H2,1H3;(H2,1,2,3,4).
What are the key properties of 1-ethylpiperidin-1-ium;hydrogen sulfate?
1-ethylpiperidin-1-ium;hydrogen sulfate has a molecular weight of 211.28 g/mol, XLogP of -0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpiperidin-1-ium;hydrogen sulfate is sourced from PubChem (CID 139910002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).