(3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one

C22H24NO+ — CID 2427469

IUPAC(3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one
SMILESCc1ccccc1/C=C1/C[NH+](C)C/C(=C/c2ccccc2C)C1=O
InChIInChI=1S/C22H23NO/c1-16-8-4-6-10-18(16)12-20-14-23(3)15-21(22(20)24)13-19-11-7-5-9-17(19)2/h4-13H,14-15H2,1-3H3/p+1/b20-12-,21-13-
InChIKeyUIVIGAYSWQMFGB-FDYZEBBJSA-O
MW318.44 g/mol
LogP2.87
Rot. Bonds2

About (3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one

(3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one (PubChem CID 2427469) has the molecular formula C22H24NO+ and a molecular weight of 318.44 g/mol. Its IUPAC name is (3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one.

Molecular Properties

Compound Name(3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one
PubChem CID2427469
Molecular FormulaC22H24NO+
Molecular Weight318.44 g/mol
Exact Mass318.19
IUPAC Name(3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one
SMILESCc1ccccc1/C=C1/C[NH+](C)C/C(=C/c2ccccc2C)C1=O
InChIInChI=1S/C22H23NO/c1-16-8-4-6-10-18(16)12-20-14-23(3)15-21(22(20)24)13-19-11-7-5-9-17(19)2/h4-13H,14-15H2,1-3H3/p+1/b20-12-,21-13-
InChIKeyUIVIGAYSWQMFGB-FDYZEBBJSA-O
XLogP2.87
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.87
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

(3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one
CID 15567512
(3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one
CID 2427470
1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one
CID 1283569
3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one
CID 3564828
(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2391418
(2E,6E)-4-tert-butyl-3-methyl-2,6-bis[(2-methylphenyl)methylidene]cyclohexan-1-one
CID 134880193
(3E,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7276934
(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7789023
9,10-bis[(2-methylphenyl)methylidene]anthracene
CID 10738810
(2Z)-2-[(2-methylphenyl)methylidene]-1-benzoselenophen-3-one
CID 135051676
(2Z,5E)-2,5-bis[(2-chlorophenyl)methylidene]cyclopentan-1-one
CID 20834767
(5E)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2302246

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one?
The IUPAC name of (3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one (CID 2427469) is (3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one.
What is the SMILES notation for (3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one?
The canonical SMILES for (3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one is Cc1ccccc1/C=C1/C[NH+](C)C/C(=C/c2ccccc2C)C1=O.
What is the InChIKey of (3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one?
The InChIKey is UIVIGAYSWQMFGB-FDYZEBBJSA-O. The full InChI is InChI=1S/C22H23NO/c1-16-8-4-6-10-18(16)12-20-14-23(3)15-21(22(20)24)13-19-11-7-5-9-17(19)2/h4-13H,14-15H2,1-3H3/p+1/b20-12-,21-13-.
What are the key properties of (3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one?
(3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one has a molecular weight of 318.44 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one is sourced from PubChem (CID 2427469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).