5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one iodide

C13H24INO — CID 3024589

IUPAC5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one iodide
SMILESCC(C)=CC(=O)CC[N+]1(C)CCCCC1.[I-]
InChIInChI=1S/C13H24NO.HI/c1-12(2)11-13(15)7-10-14(3)8-5-4-6-9-14;/h11H,4-10H2,1-3H3;1H/q+1;/p-1
InChIKeyJVTGOOKEZIWKGG-UHFFFAOYSA-M
MW337.25 g/mol
LogP-0.45
Rot. Bonds4

About 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one iodide

5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one iodide (PubChem CID 3024589) has the molecular formula C13H24INO and a molecular weight of 337.25 g/mol. Its IUPAC name is 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one iodide.

Molecular Properties

Compound Name5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one iodide
PubChem CID3024589
Molecular FormulaC13H24INO
Molecular Weight337.25 g/mol
Exact Mass337.09
IUPAC Name5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one iodide
SMILESCC(C)=CC(=O)CC[N+]1(C)CCCCC1.[I-]
InChIInChI=1S/C13H24NO.HI/c1-12(2)11-13(15)7-10-14(3)8-5-4-6-9-14;/h11H,4-10H2,1-3H3;1H/q+1;/p-1
InChIKeyJVTGOOKEZIWKGG-UHFFFAOYSA-M
XLogP-0.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one iodide?
The IUPAC name of 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one iodide (CID 3024589) is 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one iodide.
What is the SMILES notation for 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one iodide?
The canonical SMILES for 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one iodide is CC(C)=CC(=O)CC[N+]1(C)CCCCC1.[I-].
What is the InChIKey of 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one iodide?
The InChIKey is JVTGOOKEZIWKGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H24NO.HI/c1-12(2)11-13(15)7-10-14(3)8-5-4-6-9-14;/h11H,4-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one iodide?
5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one iodide has a molecular weight of 337.25 g/mol, XLogP of -0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one iodide is sourced from PubChem (CID 3024589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).