4-(2-chloroethyl)piperidin-1-ium;hydrogen sulfate

C7H16ClNO4S — CID 11139402

IUPAC4-(2-chloroethyl)piperidin-1-ium;hydrogen sulfate
SMILESClCCC1CC[NH2+]CC1.O=S(=O)([O-])O
InChIInChI=1S/C7H14ClN.H2O4S/c8-4-1-7-2-5-9-6-3-7;1-5(2,3)4/h7,9H,1-6H2;(H2,1,2,3,4)
InChIKeyUVPPPXRIQCTOJM-UHFFFAOYSA-N
MW245.73 g/mol
LogP-0.41
Rot. Bonds2

About 4-(2-chloroethyl)piperidin-1-ium;hydrogen sulfate

4-(2-chloroethyl)piperidin-1-ium;hydrogen sulfate (PubChem CID 11139402) has the molecular formula C7H16ClNO4S and a molecular weight of 245.73 g/mol. Its IUPAC name is 4-(2-chloroethyl)piperidin-1-ium;hydrogen sulfate.

Molecular Properties

Compound Name4-(2-chloroethyl)piperidin-1-ium;hydrogen sulfate
PubChem CID11139402
Molecular FormulaC7H16ClNO4S
Molecular Weight245.73 g/mol
Exact Mass245.05
IUPAC Name4-(2-chloroethyl)piperidin-1-ium;hydrogen sulfate
SMILESClCCC1CC[NH2+]CC1.O=S(=O)([O-])O
InChIInChI=1S/C7H14ClN.H2O4S/c8-4-1-7-2-5-9-6-3-7;1-5(2,3)4/h7,9H,1-6H2;(H2,1,2,3,4)
InChIKeyUVPPPXRIQCTOJM-UHFFFAOYSA-N
XLogP-0.41
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hydrogen sulfate;pyrrolidin-1-ium
CID 68807993
4-piperidin-1-ium-4-ylbutanoic acid
CID 153446127
4-(2-chloroethyl)thiane 1,1-dioxide
CID 165442891
4-(2-chloroethyl)thiane
CID 83136771
2-cyclopropylethanamine;sulfuric acid
CID 160536384
2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate
CID 167315279
3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
CID 114801945
tert-butylazanium;hydrogen sulfate
CID 24996679
strontium hydrogen sulfate
CID 160697720
hydrogen sulfate;zirconium(4+)
CID 11213772
pyrrolidin-1-ium-3-ylmethanol
CID 78484929
piperidin-1-ium-4-sulfonamide
CID 51980291

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)piperidin-1-ium;hydrogen sulfate?
The IUPAC name of 4-(2-chloroethyl)piperidin-1-ium;hydrogen sulfate (CID 11139402) is 4-(2-chloroethyl)piperidin-1-ium;hydrogen sulfate.
What is the SMILES notation for 4-(2-chloroethyl)piperidin-1-ium;hydrogen sulfate?
The canonical SMILES for 4-(2-chloroethyl)piperidin-1-ium;hydrogen sulfate is ClCCC1CC[NH2+]CC1.O=S(=O)([O-])O.
What is the InChIKey of 4-(2-chloroethyl)piperidin-1-ium;hydrogen sulfate?
The InChIKey is UVPPPXRIQCTOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClN.H2O4S/c8-4-1-7-2-5-9-6-3-7;1-5(2,3)4/h7,9H,1-6H2;(H2,1,2,3,4).
What are the key properties of 4-(2-chloroethyl)piperidin-1-ium;hydrogen sulfate?
4-(2-chloroethyl)piperidin-1-ium;hydrogen sulfate has a molecular weight of 245.73 g/mol, XLogP of -0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)piperidin-1-ium;hydrogen sulfate is sourced from PubChem (CID 11139402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).