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

C21H20Br2NO+ — CID 2375285

IUPAC(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
SMILESCC[NH+]1C/C(=C/c2cccc(Br)c2)C(=O)/C(=C/c2cccc(Br)c2)C1
InChIInChI=1S/C21H19Br2NO/c1-2-24-13-17(9-15-5-3-7-19(22)11-15)21(25)18(14-24)10-16-6-4-8-20(23)12-16/h3-12H,2,13-14H2,1H3/p+1/b17-9-,18-10+
InChIKeyBGDMTTQJFJNYNB-BUOZRGFLSA-O
MW462.21 g/mol
LogP4.17
Rot. Bonds3

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

(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one (PubChem CID 2375285) has the molecular formula C21H20Br2NO+ and a molecular weight of 462.21 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one.

Molecular Properties

Compound Name(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
PubChem CID2375285
Molecular FormulaC21H20Br2NO+
Molecular Weight462.21 g/mol
Exact Mass459.99
IUPAC Name(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
SMILESCC[NH+]1C/C(=C/c2cccc(Br)c2)C(=O)/C(=C/c2cccc(Br)c2)C1
InChIInChI=1S/C21H19Br2NO/c1-2-24-13-17(9-15-5-3-7-19(22)11-15)21(25)18(14-24)10-16-6-4-8-20(23)12-16/h3-12H,2,13-14H2,1H3/p+1/b17-9-,18-10+
InChIKeyBGDMTTQJFJNYNB-BUOZRGFLSA-O
XLogP4.17
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.21
LogP ≤ 54.17
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,5E)-1-ethyl-3,5-bis[(3-hydroxyphenyl)methylidene]piperidin-1-ium-4-one
CID 8858585
(3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one
CID 92857916
(3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one
CID 2393132
(2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 118366091
(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
(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one
CID 139486645
(3E,5E)-1-benzyl-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-1-ium-4-one
CID 2388260
(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2391418
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
(3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2390435

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one?
The IUPAC name of (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one (CID 2375285) is (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one.
What is the SMILES notation for (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one?
The canonical SMILES for (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one is CC[NH+]1C/C(=C/c2cccc(Br)c2)C(=O)/C(=C/c2cccc(Br)c2)C1.
What is the InChIKey of (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one?
The InChIKey is BGDMTTQJFJNYNB-BUOZRGFLSA-O. The full InChI is InChI=1S/C21H19Br2NO/c1-2-24-13-17(9-15-5-3-7-19(22)11-15)21(25)18(14-24)10-16-6-4-8-20(23)12-16/h3-12H,2,13-14H2,1H3/p+1/b17-9-,18-10+.
What are the key properties of (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one?
(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one has a molecular weight of 462.21 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one is sourced from PubChem (CID 2375285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).