(3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one

C25H30NO+ — CID 2393132

IUPAC(3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one
SMILESCCc1ccc(/C=C2/C[NH+](CC)C/C(=C/c3ccc(CC)cc3)C2=O)cc1
InChIInChI=1S/C25H29NO/c1-4-19-7-11-21(12-8-19)15-23-17-26(6-3)18-24(25(23)27)16-22-13-9-20(5-2)10-14-22/h7-16H,4-6,17-18H2,1-3H3/p+1/b23-15-,24-16-
InChIKeyJIDKXPOPUHUAEU-MPKYGIEOSA-O
MW360.52 g/mol
LogP3.77
Rot. Bonds5

About (3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one

(3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one (PubChem CID 2393132) has the molecular formula C25H30NO+ and a molecular weight of 360.52 g/mol. Its IUPAC name is (3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one.

Molecular Properties

Compound Name(3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one
PubChem CID2393132
Molecular FormulaC25H30NO+
Molecular Weight360.52 g/mol
Exact Mass360.23
IUPAC Name(3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one
SMILESCCc1ccc(/C=C2/C[NH+](CC)C/C(=C/c3ccc(CC)cc3)C2=O)cc1
InChIInChI=1S/C25H29NO/c1-4-19-7-11-21(12-8-19)15-23-17-26(6-3)18-24(25(23)27)16-22-13-9-20(5-2)10-14-22/h7-16H,4-6,17-18H2,1-3H3/p+1/b23-15-,24-16-
InChIKeyJIDKXPOPUHUAEU-MPKYGIEOSA-O
XLogP3.77
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one
CID 6993742
(3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2382708
N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide
CID 2406838
(3Z,5E)-3,5-bis[[4-(difluoromethoxy)phenyl]methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2415904
(2E)-2-[(4-ethylphenyl)methylidene]-5-imidazolidin-2-ylidenecyclopentan-1-one
CID 102535373
(3Z,5E)-1-ethyl-3,5-bis[(3-hydroxyphenyl)methylidene]piperidin-1-ium-4-one
CID 8858585
(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2375285
(2E)-2-[(4-ethylphenyl)methylidene]cyclopentan-1-one
CID 122707370
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one
CID 2256017
(2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one
CID 2697157
(3E)-3-[(4-ethylphenyl)methylidene]-5-methylidenepyrrolidin-2-one
CID 118029438
(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2391418

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one?
The IUPAC name of (3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one (CID 2393132) is (3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one.
What is the SMILES notation for (3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one?
The canonical SMILES for (3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one is CCc1ccc(/C=C2/C[NH+](CC)C/C(=C/c3ccc(CC)cc3)C2=O)cc1.
What is the InChIKey of (3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one?
The InChIKey is JIDKXPOPUHUAEU-MPKYGIEOSA-O. The full InChI is InChI=1S/C25H29NO/c1-4-19-7-11-21(12-8-19)15-23-17-26(6-3)18-24(25(23)27)16-22-13-9-20(5-2)10-14-22/h7-16H,4-6,17-18H2,1-3H3/p+1/b23-15-,24-16-.
What are the key properties of (3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one?
(3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one has a molecular weight of 360.52 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one is sourced from PubChem (CID 2393132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).