(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one

C22H22N3O5+ — CID 2256017

IUPAC(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one
SMILESCCC[NH+]1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H21N3O5/c1-2-11-23-14-18(12-16-3-7-20(8-4-16)24(27)28)22(26)19(15-23)13-17-5-9-21(10-6-17)25(29)30/h3-10,12-13H,2,11,14-15H2,1H3/p+1/b18-12+,19-13+
InChIKeyNOZCLEYRJPFYGD-KLCVKJMQSA-O
MW408.43 g/mol
LogP2.85
Rot. Bonds6

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

(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one (PubChem CID 2256017) has the molecular formula C22H22N3O5+ and a molecular weight of 408.43 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one
PubChem CID2256017
Molecular FormulaC22H22N3O5+
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one
SMILESCCC[NH+]1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H21N3O5/c1-2-11-23-14-18(12-16-3-7-20(8-4-16)24(27)28)22(26)19(15-23)13-17-5-9-21(10-6-17)25(29)30/h3-10,12-13H,2,11,14-15H2,1H3/p+1/b18-12+,19-13+
InChIKeyNOZCLEYRJPFYGD-KLCVKJMQSA-O
XLogP2.85
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.85
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 3625549
ethyl (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 24829077
1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 123323719
(3E,5E)-1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 129085544
(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione
CID 6176725
(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 54600271
(3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one
CID 2393132
ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134281
ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate
CID 75946127
(3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one
CID 6993742
(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
CID 6368502
(3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2382708

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one (CID 2256017) is (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one is CCC[NH+]1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one?
The InChIKey is NOZCLEYRJPFYGD-KLCVKJMQSA-O. The full InChI is InChI=1S/C22H21N3O5/c1-2-11-23-14-18(12-16-3-7-20(8-4-16)24(27)28)22(26)19(15-23)13-17-5-9-21(10-6-17)25(29)30/h3-10,12-13H,2,11,14-15H2,1H3/p+1/b18-12+,19-13+.
What are the key properties of (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one?
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one has a molecular weight of 408.43 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one is sourced from PubChem (CID 2256017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).