1,3-dimethyl-6-[(E)-oct-4-en-4-yl]-3H-pyridin-1-ium-2-one

C15H24NO+ — CID 135059075

IUPAC1,3-dimethyl-6-[(E)-oct-4-en-4-yl]-3H-pyridin-1-ium-2-one
SMILESCCC/C=C(\CCC)C1=[N+](C)C(=O)C(C)C=C1
InChIInChI=1S/C15H24NO/c1-5-7-9-13(8-6-2)14-11-10-12(3)15(17)16(14)4/h9-12H,5-8H2,1-4H3/q+1/b13-9+
InChIKeyROYLLRAHARVUOK-UKTHLTGXSA-N
MW234.36 g/mol
LogP3.33
Rot. Bonds5

About 1,3-dimethyl-6-[(E)-oct-4-en-4-yl]-3H-pyridin-1-ium-2-one

1,3-dimethyl-6-[(E)-oct-4-en-4-yl]-3H-pyridin-1-ium-2-one (PubChem CID 135059075) has the molecular formula C15H24NO+ and a molecular weight of 234.36 g/mol. Its IUPAC name is 1,3-dimethyl-6-[(E)-oct-4-en-4-yl]-3H-pyridin-1-ium-2-one.

Molecular Properties

Compound Name1,3-dimethyl-6-[(E)-oct-4-en-4-yl]-3H-pyridin-1-ium-2-one
PubChem CID135059075
Molecular FormulaC15H24NO+
Molecular Weight234.36 g/mol
Exact Mass234.19
IUPAC Name1,3-dimethyl-6-[(E)-oct-4-en-4-yl]-3H-pyridin-1-ium-2-one
SMILESCCC/C=C(\CCC)C1=[N+](C)C(=O)C(C)C=C1
InChIInChI=1S/C15H24NO/c1-5-7-9-13(8-6-2)14-11-10-12(3)15(17)16(14)4/h9-12H,5-8H2,1-4H3/q+1/b13-9+
InChIKeyROYLLRAHARVUOK-UKTHLTGXSA-N
XLogP3.33
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[(E)-oct-4-en-4-yl]-3H-pyridin-1-ium-2-one?
The IUPAC name of 1,3-dimethyl-6-[(E)-oct-4-en-4-yl]-3H-pyridin-1-ium-2-one (CID 135059075) is 1,3-dimethyl-6-[(E)-oct-4-en-4-yl]-3H-pyridin-1-ium-2-one.
What is the SMILES notation for 1,3-dimethyl-6-[(E)-oct-4-en-4-yl]-3H-pyridin-1-ium-2-one?
The canonical SMILES for 1,3-dimethyl-6-[(E)-oct-4-en-4-yl]-3H-pyridin-1-ium-2-one is CCC/C=C(\CCC)C1=[N+](C)C(=O)C(C)C=C1.
What is the InChIKey of 1,3-dimethyl-6-[(E)-oct-4-en-4-yl]-3H-pyridin-1-ium-2-one?
The InChIKey is ROYLLRAHARVUOK-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H24NO/c1-5-7-9-13(8-6-2)14-11-10-12(3)15(17)16(14)4/h9-12H,5-8H2,1-4H3/q+1/b13-9+.
What are the key properties of 1,3-dimethyl-6-[(E)-oct-4-en-4-yl]-3H-pyridin-1-ium-2-one?
1,3-dimethyl-6-[(E)-oct-4-en-4-yl]-3H-pyridin-1-ium-2-one has a molecular weight of 234.36 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[(E)-oct-4-en-4-yl]-3H-pyridin-1-ium-2-one is sourced from PubChem (CID 135059075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).