(3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one

C25H30NO5+ — CID 2390435

IUPAC(3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
SMILESCC[NH+]1C/C(=C/c2cccc(OC)c2OC)C(=O)/C(=C/c2cccc(OC)c2OC)C1
InChIInChI=1S/C25H29NO5/c1-6-26-15-19(13-17-9-7-11-21(28-2)24(17)30-4)23(27)20(16-26)14-18-10-8-12-22(29-3)25(18)31-5/h7-14H,6,15-16H2,1-5H3/p+1/b19-13-,20-14+
InChIKeyRFNXRLVGGAQWGE-LRVMPXQBSA-O
MW424.52 g/mol
LogP2.68
Rot. Bonds7

About (3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one

(3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one (PubChem CID 2390435) has the molecular formula C25H30NO5+ and a molecular weight of 424.52 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one.

Molecular Properties

Compound Name(3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
PubChem CID2390435
Molecular FormulaC25H30NO5+
Molecular Weight424.52 g/mol
Exact Mass424.21
IUPAC Name(3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
SMILESCC[NH+]1C/C(=C/c2cccc(OC)c2OC)C(=O)/C(=C/c2cccc(OC)c2OC)C1
InChIInChI=1S/C25H29NO5/c1-6-26-15-19(13-17-9-7-11-21(28-2)24(17)30-4)23(27)20(16-26)14-18-10-8-12-22(29-3)25(18)31-5/h7-14H,6,15-16H2,1-5H3/p+1/b19-13-,20-14+
InChIKeyRFNXRLVGGAQWGE-LRVMPXQBSA-O
XLogP2.68
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 1067759
(2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one
CID 46246656
(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one
CID 157263030
(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2391418
(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one
CID 2342691
(3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one
CID 6993742
(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 127025458
(2E)-2-[(3-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one
CID 2663844
(3Z,5E)-1-ethyl-3,5-bis[(3-hydroxyphenyl)methylidene]piperidin-1-ium-4-one
CID 8858585
2-cyclopentyl-5-[(2,3-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 3709426
(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride
CID 67064616
(6E)-6-[(2,3-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
CID 155806484

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one?
The IUPAC name of (3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one (CID 2390435) is (3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one.
What is the SMILES notation for (3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one?
The canonical SMILES for (3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one is CC[NH+]1C/C(=C/c2cccc(OC)c2OC)C(=O)/C(=C/c2cccc(OC)c2OC)C1.
What is the InChIKey of (3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one?
The InChIKey is RFNXRLVGGAQWGE-LRVMPXQBSA-O. The full InChI is InChI=1S/C25H29NO5/c1-6-26-15-19(13-17-9-7-11-21(28-2)24(17)30-4)23(27)20(16-26)14-18-10-8-12-22(29-3)25(18)31-5/h7-14H,6,15-16H2,1-5H3/p+1/b19-13-,20-14+.
What are the key properties of (3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one?
(3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one has a molecular weight of 424.52 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one is sourced from PubChem (CID 2390435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).