1,1,2,5-tetramethyl-5-(1-methylpiperidin-1-ium-1-yl)piperidin-1-ium-4-one diiodide

C15H30I2N2O — CID 11681

IUPAC1,1,2,5-tetramethyl-5-(1-methylpiperidin-1-ium-1-yl)piperidin-1-ium-4-one diiodide
SMILESCC1CC(=O)C(C)([N+]2(C)CCCCC2)C[N+]1(C)C.[I-].[I-]
InChIInChI=1S/C15H30N2O.2HI/c1-13-11-14(18)15(2,12-16(13,3)4)17(5)9-7-6-8-10-17;;/h13H,6-12H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyZKVFCGGZBRRFKX-UHFFFAOYSA-L
MW508.23 g/mol
LogP-4.18
Rot. Bonds1

About 1,1,2,5-tetramethyl-5-(1-methylpiperidin-1-ium-1-yl)piperidin-1-ium-4-one diiodide

1,1,2,5-tetramethyl-5-(1-methylpiperidin-1-ium-1-yl)piperidin-1-ium-4-one diiodide (PubChem CID 11681) has the molecular formula C15H30I2N2O and a molecular weight of 508.23 g/mol. Its IUPAC name is 1,1,2,5-tetramethyl-5-(1-methylpiperidin-1-ium-1-yl)piperidin-1-ium-4-one diiodide.

Molecular Properties

Compound Name1,1,2,5-tetramethyl-5-(1-methylpiperidin-1-ium-1-yl)piperidin-1-ium-4-one diiodide
PubChem CID11681
Molecular FormulaC15H30I2N2O
Molecular Weight508.23 g/mol
Exact Mass508.04
IUPAC Name1,1,2,5-tetramethyl-5-(1-methylpiperidin-1-ium-1-yl)piperidin-1-ium-4-one diiodide
SMILESCC1CC(=O)C(C)([N+]2(C)CCCCC2)C[N+]1(C)C.[I-].[I-]
InChIInChI=1S/C15H30N2O.2HI/c1-13-11-14(18)15(2,12-16(13,3)4)17(5)9-7-6-8-10-17;;/h13H,6-12H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyZKVFCGGZBRRFKX-UHFFFAOYSA-L
XLogP-4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.23
LogP ≤ 5-4.18
H-Bond Donors ≤ 50
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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Related Compounds

1,3'-Bipiperidin-4'-one, 1',3',6'-trimethyl-, dihydrochloride
CID 11694
4-Piperidone, 5-(diethylamino)-1,2,5-trimethyl-, dihydrochloride
CID 120746
3,4-Dipiperidinobutan-2-one
CID 12060709
1-(4'-Methylpiperazinylacetyl)-2,5-dimethyl-4-piperidone
CID 129780338
1,1,2,5-Tetramethyl-5-(1-methylpiperidin-1-ium-1-yl)piperidin-1-ium-4-one
CID 11682
1,2,5-Trimethyl-5-piperidin-1-ylpiperidin-4-one
CID 11695
5-(Diethylamino)-1,2,5-trimethylpiperidin-4-one
CID 120747
2-[(Dipropylamino)methyl]-1-azabicyclo[2.2.2]octan-3-one
CID 53686199
2-[(Dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-one
CID 53795112
4,5-Dimethyl-3,4-bis(4-propan-2-ylpiperidin-1-yl)hexan-2-one
CID 70617722
2,2-Dimethyl-1-propan-2-ylpiperidin-3-one;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine
CID 157059230
2,2-Dimethyl-1-propan-2-ylpiperidin-3-one;2,2,4-trimethyl-1-propan-2-ylpiperazine
CID 159155477

Frequently Asked Questions

What is the IUPAC name of 1,1,2,5-tetramethyl-5-(1-methylpiperidin-1-ium-1-yl)piperidin-1-ium-4-one diiodide?
The IUPAC name of 1,1,2,5-tetramethyl-5-(1-methylpiperidin-1-ium-1-yl)piperidin-1-ium-4-one diiodide (CID 11681) is 1,1,2,5-tetramethyl-5-(1-methylpiperidin-1-ium-1-yl)piperidin-1-ium-4-one diiodide.
What is the SMILES notation for 1,1,2,5-tetramethyl-5-(1-methylpiperidin-1-ium-1-yl)piperidin-1-ium-4-one diiodide?
The canonical SMILES for 1,1,2,5-tetramethyl-5-(1-methylpiperidin-1-ium-1-yl)piperidin-1-ium-4-one diiodide is CC1CC(=O)C(C)([N+]2(C)CCCCC2)C[N+]1(C)C.[I-].[I-].
What is the InChIKey of 1,1,2,5-tetramethyl-5-(1-methylpiperidin-1-ium-1-yl)piperidin-1-ium-4-one diiodide?
The InChIKey is ZKVFCGGZBRRFKX-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H30N2O.2HI/c1-13-11-14(18)15(2,12-16(13,3)4)17(5)9-7-6-8-10-17;;/h13H,6-12H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of 1,1,2,5-tetramethyl-5-(1-methylpiperidin-1-ium-1-yl)piperidin-1-ium-4-one diiodide?
1,1,2,5-tetramethyl-5-(1-methylpiperidin-1-ium-1-yl)piperidin-1-ium-4-one diiodide has a molecular weight of 508.23 g/mol, XLogP of -4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,5-tetramethyl-5-(1-methylpiperidin-1-ium-1-yl)piperidin-1-ium-4-one diiodide is sourced from PubChem (CID 11681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).