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

C13H19ClN2O4S — CID 13262647

IUPAC[(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate
SMILESCN(C)/C=C(\C=[N+](C)C)Sc1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H19N2S.ClHO4/c1-14(2)10-13(11-15(3)4)16-12-8-6-5-7-9-12;2-1(3,4)5/h5-11H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyDZQXJWIJAGQETQ-UHFFFAOYSA-M
MW334.83 g/mol
LogP-2.23
Rot. Bonds4

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

[(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate (PubChem CID 13262647) has the molecular formula C13H19ClN2O4S and a molecular weight of 334.83 g/mol. Its IUPAC name is [(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate.

Molecular Properties

Compound Name[(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate
PubChem CID13262647
Molecular FormulaC13H19ClN2O4S
Molecular Weight334.83 g/mol
Exact Mass334.08
IUPAC Name[(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate
SMILESCN(C)/C=C(\C=[N+](C)C)Sc1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H19N2S.ClHO4/c1-14(2)10-13(11-15(3)4)16-12-8-6-5-7-9-12;2-1(3,4)5/h5-11H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyDZQXJWIJAGQETQ-UHFFFAOYSA-M
XLogP-2.23
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 5-2.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-en-1-ylidene]dimethylazanium; hexafluoro-lambda5-phosphanuide
CID 165739601
[(Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate
CID 88632805
[(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate
CID 134868363
[(Z)-2-benzylsulfanyl-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate
CID 134932028
[(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium
CID 134868364
[(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium
CID 13262646
[3-(Dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium
CID 57022870
[3-(Dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate
CID 73179664
[(Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium
CID 88632806
CID 173397813
CID 173397813
1-Methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium perchlorate
CID 10470260
1-Methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium
CID 10470261

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate?
The IUPAC name of [(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate (CID 13262647) is [(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate.
What is the SMILES notation for [(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate?
The canonical SMILES for [(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate is CN(C)/C=C(\C=[N+](C)C)Sc1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate?
The InChIKey is DZQXJWIJAGQETQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19N2S.ClHO4/c1-14(2)10-13(11-15(3)4)16-12-8-6-5-7-9-12;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-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate?
[(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate has a molecular weight of 334.83 g/mol, XLogP of -2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate is sourced from PubChem (CID 13262647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).