[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium perchlorate

C13H19ClN2O4 — CID 10859627

IUPAC[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium perchlorate
SMILESCN(C)/C=C(/C=[N+](C)C)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H19N2.ClHO4/c1-14(2)10-13(11-15(3)4)12-8-6-5-7-9-12;2-1(3,4)5/h5-11H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyPVJMMSRKAIRQCR-UHFFFAOYSA-M
MW302.76 g/mol
LogP-2.82
Rot. Bonds3

About [(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium perchlorate

[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium perchlorate (PubChem CID 10859627) has the molecular formula C13H19ClN2O4 and a molecular weight of 302.76 g/mol. Its IUPAC name is [(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium perchlorate.

Molecular Properties

Compound Name[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium perchlorate
PubChem CID10859627
Molecular FormulaC13H19ClN2O4
Molecular Weight302.76 g/mol
Exact Mass302.10
IUPAC Name[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium perchlorate
SMILESCN(C)/C=C(/C=[N+](C)C)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H19N2.ClHO4/c1-14(2)10-13(11-15(3)4)12-8-6-5-7-9-12;2-1(3,4)5/h5-11H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyPVJMMSRKAIRQCR-UHFFFAOYSA-M
XLogP-2.82
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 5-2.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium perchlorate?
The IUPAC name of [(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium perchlorate (CID 10859627) is [(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium perchlorate.
What is the SMILES notation for [(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium perchlorate?
The canonical SMILES for [(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium perchlorate is CN(C)/C=C(/C=[N+](C)C)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium perchlorate?
The InChIKey is PVJMMSRKAIRQCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19N2.ClHO4/c1-14(2)10-13(11-15(3)4)12-8-6-5-7-9-12;2-1(3,4)5/h5-11H,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium perchlorate?
[(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium perchlorate has a molecular weight of 302.76 g/mol, XLogP of -2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(dimethylamino)-2-phenylprop-2-enylidene]-dimethylazanium perchlorate is sourced from PubChem (CID 10859627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).