[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium perchlorate

C9H17ClN2O4 — CID 6433338

IUPAC[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium perchlorate
SMILESCN(C)/C=C/C=C/C=[N+](C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C9H17N2.ClHO4/c1-10(2)8-6-5-7-9-11(3)4;2-1(3,4)5/h5-9H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyWPUGGWWDFLGUEX-UHFFFAOYSA-M
MW252.70 g/mol
LogP-3.80
Rot. Bonds3

About [(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium perchlorate

[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium perchlorate (PubChem CID 6433338) has the molecular formula C9H17ClN2O4 and a molecular weight of 252.70 g/mol. Its IUPAC name is [(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium perchlorate.

Molecular Properties

Compound Name[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium perchlorate
PubChem CID6433338
Molecular FormulaC9H17ClN2O4
Molecular Weight252.70 g/mol
Exact Mass252.09
IUPAC Name[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium perchlorate
SMILESCN(C)/C=C/C=C/C=[N+](C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C9H17N2.ClHO4/c1-10(2)8-6-5-7-9-11(3)4;2-1(3,4)5/h5-9H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyWPUGGWWDFLGUEX-UHFFFAOYSA-M
XLogP-3.80
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 5-3.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium perchlorate?
The IUPAC name of [(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium perchlorate (CID 6433338) is [(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium perchlorate.
What is the SMILES notation for [(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium perchlorate?
The canonical SMILES for [(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium perchlorate is CN(C)/C=C/C=C/C=[N+](C)C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium perchlorate?
The InChIKey is WPUGGWWDFLGUEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2.ClHO4/c1-10(2)8-6-5-7-9-11(3)4;2-1(3,4)5/h5-9H,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium perchlorate?
[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium perchlorate has a molecular weight of 252.70 g/mol, XLogP of -3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium perchlorate is sourced from PubChem (CID 6433338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).