1-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium

C13H29N2O2+ — CID 23187863

IUPAC1-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium
SMILESCC(O)[N+](C)(C)C1CC(C)(C)[NH+]([O-])C(C)(C)C1
InChIInChI=1S/C13H29N2O2/c1-10(16)15(6,7)11-8-12(2,3)14(17)13(4,5)9-11/h10-11,14,16H,8-9H2,1-7H3/q+1
InChIKeyPBBWTYBOXJPIBW-UHFFFAOYSA-N
MW245.39 g/mol
LogP0.50
Rot. Bonds2

About 1-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium

1-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium (PubChem CID 23187863) has the molecular formula C13H29N2O2+ and a molecular weight of 245.39 g/mol. Its IUPAC name is 1-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Name1-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium
PubChem CID23187863
Molecular FormulaC13H29N2O2+
Molecular Weight245.39 g/mol
Exact Mass245.22
IUPAC Name1-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium
SMILESCC(O)[N+](C)(C)C1CC(C)(C)[NH+]([O-])C(C)(C)C1
InChIInChI=1S/C13H29N2O2/c1-10(16)15(6,7)11-8-12(2,3)14(17)13(4,5)9-11/h10-11,14,16H,8-9H2,1-7H3/q+1
InChIKeyPBBWTYBOXJPIBW-UHFFFAOYSA-N
XLogP0.50
TPSA47.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium?
The IUPAC name of 1-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium (CID 23187863) is 1-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for 1-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium?
The canonical SMILES for 1-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium is CC(O)[N+](C)(C)C1CC(C)(C)[NH+]([O-])C(C)(C)C1.
What is the InChIKey of 1-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium?
The InChIKey is PBBWTYBOXJPIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N2O2/c1-10(16)15(6,7)11-8-12(2,3)14(17)13(4,5)9-11/h10-11,14,16H,8-9H2,1-7H3/q+1.
What are the key properties of 1-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium?
1-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium has a molecular weight of 245.39 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 23187863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).