hydrogen sulfate;2,2,6,6-tetramethylpiperidin-1-ium

C9H21NO4S — CID 66868196

IUPAChydrogen sulfate;2,2,6,6-tetramethylpiperidin-1-ium
SMILESCC1(C)CCCC(C)(C)[NH2+]1.O=S(=O)([O-])O
InChIInChI=1S/C9H19N.H2O4S/c1-8(2)6-5-7-9(3,4)10-8;1-5(2,3)4/h10H,5-7H2,1-4H3;(H2,1,2,3,4)
InChIKeyVCHWVVXYYIPLOB-UHFFFAOYSA-N
MW239.34 g/mol
LogP0.30
Rot. Bonds

About hydrogen sulfate;2,2,6,6-tetramethylpiperidin-1-ium

hydrogen sulfate;2,2,6,6-tetramethylpiperidin-1-ium (PubChem CID 66868196) has the molecular formula C9H21NO4S and a molecular weight of 239.34 g/mol. Its IUPAC name is hydrogen sulfate;2,2,6,6-tetramethylpiperidin-1-ium.

Molecular Properties

Compound Namehydrogen sulfate;2,2,6,6-tetramethylpiperidin-1-ium
PubChem CID66868196
Molecular FormulaC9H21NO4S
Molecular Weight239.34 g/mol
Exact Mass239.12
IUPAC Namehydrogen sulfate;2,2,6,6-tetramethylpiperidin-1-ium
SMILESCC1(C)CCCC(C)(C)[NH2+]1.O=S(=O)([O-])O
InChIInChI=1S/C9H19N.H2O4S/c1-8(2)6-5-7-9(3,4)10-8;1-5(2,3)4/h10H,5-7H2,1-4H3;(H2,1,2,3,4)
InChIKeyVCHWVVXYYIPLOB-UHFFFAOYSA-N
XLogP0.30
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.30
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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Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;2,2,6,6-tetramethylpiperidin-1-ium?
The IUPAC name of hydrogen sulfate;2,2,6,6-tetramethylpiperidin-1-ium (CID 66868196) is hydrogen sulfate;2,2,6,6-tetramethylpiperidin-1-ium.
What is the SMILES notation for hydrogen sulfate;2,2,6,6-tetramethylpiperidin-1-ium?
The canonical SMILES for hydrogen sulfate;2,2,6,6-tetramethylpiperidin-1-ium is CC1(C)CCCC(C)(C)[NH2+]1.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;2,2,6,6-tetramethylpiperidin-1-ium?
The InChIKey is VCHWVVXYYIPLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.H2O4S/c1-8(2)6-5-7-9(3,4)10-8;1-5(2,3)4/h10H,5-7H2,1-4H3;(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;2,2,6,6-tetramethylpiperidin-1-ium?
hydrogen sulfate;2,2,6,6-tetramethylpiperidin-1-ium has a molecular weight of 239.34 g/mol, XLogP of 0.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;2,2,6,6-tetramethylpiperidin-1-ium is sourced from PubChem (CID 66868196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).