1-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-1-ium-4-one

C13H20NO+ — CID 126703745

IUPAC1-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-1-ium-4-one
SMILESC=C/C=C\C(=C)C[N+]1(C)CCC(=O)CC1
InChIInChI=1S/C13H20NO/c1-4-5-6-12(2)11-14(3)9-7-13(15)8-10-14/h4-6H,1-2,7-11H2,3H3/q+1/b6-5-
InChIKeyZKAYIVAKFXZZEA-WAYWQWQTSA-N
MW206.31 g/mol
LogP2.09
Rot. Bonds4

About 1-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-1-ium-4-one

1-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-1-ium-4-one (PubChem CID 126703745) has the molecular formula C13H20NO+ and a molecular weight of 206.31 g/mol. Its IUPAC name is 1-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-1-ium-4-one.

Molecular Properties

Compound Name1-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-1-ium-4-one
PubChem CID126703745
Molecular FormulaC13H20NO+
Molecular Weight206.31 g/mol
Exact Mass206.15
IUPAC Name1-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-1-ium-4-one
SMILESC=C/C=C\C(=C)C[N+]1(C)CCC(=O)CC1
InChIInChI=1S/C13H20NO/c1-4-5-6-12(2)11-14(3)9-7-13(15)8-10-14/h4-6H,1-2,7-11H2,3H3/q+1/b6-5-
InChIKeyZKAYIVAKFXZZEA-WAYWQWQTSA-N
XLogP2.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-1-ium-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-1-ium-4-one?
The IUPAC name of 1-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-1-ium-4-one (CID 126703745) is 1-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-1-ium-4-one.
What is the SMILES notation for 1-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-1-ium-4-one?
The canonical SMILES for 1-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-1-ium-4-one is C=C/C=C\C(=C)C[N+]1(C)CCC(=O)CC1.
What is the InChIKey of 1-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-1-ium-4-one?
The InChIKey is ZKAYIVAKFXZZEA-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H20NO/c1-4-5-6-12(2)11-14(3)9-7-13(15)8-10-14/h4-6H,1-2,7-11H2,3H3/q+1/b6-5-.
What are the key properties of 1-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-1-ium-4-one?
1-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-1-ium-4-one has a molecular weight of 206.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-1-ium-4-one is sourced from PubChem (CID 126703745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).