(3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide

C25H32IN3O — CID 45281164

IUPAC(3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide
SMILESCN(C)c1ccc(/C=C2/C[N+](C)(C)C/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1.[I-]
InChIInChI=1S/C25H32N3O.HI/c1-26(2)23-11-7-19(8-12-23)15-21-17-28(5,6)18-22(25(21)29)16-20-9-13-24(14-10-20)27(3)4;/h7-16H,17-18H2,1-6H3;1H/q+1;/p-1/b21-15-,22-16-;
InChIKeyJVOYGKMQZMEFBW-LBQDPBSMSA-M
MW517.46 g/mol
LogP0.95
Rot. Bonds4

About (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide

(3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide (PubChem CID 45281164) has the molecular formula C25H32IN3O and a molecular weight of 517.46 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide
PubChem CID45281164
Molecular FormulaC25H32IN3O
Molecular Weight517.46 g/mol
Exact Mass517.16
IUPAC Name(3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide
SMILESCN(C)c1ccc(/C=C2/C[N+](C)(C)C/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1.[I-]
InChIInChI=1S/C25H32N3O.HI/c1-26(2)23-11-7-19(8-12-23)15-21-17-28(5,6)18-22(25(21)29)16-20-9-13-24(14-10-20)27(3)4;/h7-16H,17-18H2,1-6H3;1H/q+1;/p-1/b21-15-,22-16-;
InChIKeyJVOYGKMQZMEFBW-LBQDPBSMSA-M
XLogP0.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide?
The IUPAC name of (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide (CID 45281164) is (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide.
What is the SMILES notation for (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide?
The canonical SMILES for (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide is CN(C)c1ccc(/C=C2/C[N+](C)(C)C/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1.[I-].
What is the InChIKey of (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide?
The InChIKey is JVOYGKMQZMEFBW-LBQDPBSMSA-M. The full InChI is InChI=1S/C25H32N3O.HI/c1-26(2)23-11-7-19(8-12-23)15-21-17-28(5,6)18-22(25(21)29)16-20-9-13-24(14-10-20)27(3)4;/h7-16H,17-18H2,1-6H3;1H/q+1;/p-1/b21-15-,22-16-;.
What are the key properties of (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide?
(3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide has a molecular weight of 517.46 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide is sourced from PubChem (CID 45281164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).