trimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium iodide

C12H27IN2O — CID 133109343

IUPACtrimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium iodide
SMILESCC1(C)CC([N+](C)(C)C)CC(C)(C)[NH+]1[O-].[I-]
InChIInChI=1S/C12H27N2O.HI/c1-11(2)8-10(14(5,6)7)9-12(3,4)13(11)15;/h10,13H,8-9H2,1-7H3;1H/q+1;/p-1
InChIKeyLMQPQDVVZSFCDX-UHFFFAOYSA-M
MW342.27 g/mol
LogP-2.20
Rot. Bonds1

About trimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium iodide

trimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium iodide (PubChem CID 133109343) has the molecular formula C12H27IN2O and a molecular weight of 342.27 g/mol. Its IUPAC name is trimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium iodide.

Molecular Properties

Compound Nametrimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium iodide
PubChem CID133109343
Molecular FormulaC12H27IN2O
Molecular Weight342.27 g/mol
Exact Mass342.12
IUPAC Nametrimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium iodide
SMILESCC1(C)CC([N+](C)(C)C)CC(C)(C)[NH+]1[O-].[I-]
InChIInChI=1S/C12H27N2O.HI/c1-11(2)8-10(14(5,6)7)9-12(3,4)13(11)15;/h10,13H,8-9H2,1-7H3;1H/q+1;/p-1
InChIKeyLMQPQDVVZSFCDX-UHFFFAOYSA-M
XLogP-2.20
TPSA27.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 5-2.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium iodide?
The IUPAC name of trimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium iodide (CID 133109343) is trimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium iodide.
What is the SMILES notation for trimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium iodide?
The canonical SMILES for trimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium iodide is CC1(C)CC([N+](C)(C)C)CC(C)(C)[NH+]1[O-].[I-].
What is the InChIKey of trimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium iodide?
The InChIKey is LMQPQDVVZSFCDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H27N2O.HI/c1-11(2)8-10(14(5,6)7)9-12(3,4)13(11)15;/h10,13H,8-9H2,1-7H3;1H/q+1;/p-1.
What are the key properties of trimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium iodide?
trimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium iodide has a molecular weight of 342.27 g/mol, XLogP of -2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium iodide is sourced from PubChem (CID 133109343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).