(3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one

C25H30NO3+ — CID 2382708

IUPAC(3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
SMILESCCOc1ccc(/C=C2\C[NH+](CC)C/C(=C\c3ccc(OCC)cc3)C2=O)cc1
InChIInChI=1S/C25H29NO3/c1-4-26-17-21(15-19-7-11-23(12-8-19)28-5-2)25(27)22(18-26)16-20-9-13-24(14-10-20)29-6-3/h7-16H,4-6,17-18H2,1-3H3/p+1/b21-15+,22-16+
InChIKeyHPADWTBMLJTJPT-YHARCJFQSA-O
MW392.52 g/mol
LogP3.44
Rot. Bonds7

About (3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one

(3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one (PubChem CID 2382708) has the molecular formula C25H30NO3+ and a molecular weight of 392.52 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
PubChem CID2382708
Molecular FormulaC25H30NO3+
Molecular Weight392.52 g/mol
Exact Mass392.22
IUPAC Name(3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
SMILESCCOc1ccc(/C=C2\C[NH+](CC)C/C(=C\c3ccc(OCC)cc3)C2=O)cc1
InChIInChI=1S/C25H29NO3/c1-4-26-17-21(15-19-7-11-23(12-8-19)28-5-2)25(27)22(18-26)16-20-9-13-24(14-10-20)29-6-3/h7-16H,4-6,17-18H2,1-3H3/p+1/b21-15+,22-16+
InChIKeyHPADWTBMLJTJPT-YHARCJFQSA-O
XLogP3.44
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one (CID 2382708) is (3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one is CCOc1ccc(/C=C2\C[NH+](CC)C/C(=C\c3ccc(OCC)cc3)C2=O)cc1.
What is the InChIKey of (3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one?
The InChIKey is HPADWTBMLJTJPT-YHARCJFQSA-O. The full InChI is InChI=1S/C25H29NO3/c1-4-26-17-21(15-19-7-11-23(12-8-19)28-5-2)25(27)22(18-26)16-20-9-13-24(14-10-20)29-6-3/h7-16H,4-6,17-18H2,1-3H3/p+1/b21-15+,22-16+.
What are the key properties of (3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one?
(3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one has a molecular weight of 392.52 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one is sourced from PubChem (CID 2382708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).