[(Z)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enylidene]-dimethylazanium perchlorate

C14H21ClN2O6S — CID 10861832

IUPAC[(Z)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enylidene]-dimethylazanium perchlorate
SMILESCc1ccc(S(=O)(=O)/C(C=[N+](C)C)=C\N(C)C)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H21N2O2S.ClHO4/c1-12-6-8-13(9-7-12)19(17,18)14(10-15(2)3)11-16(4)5;2-1(3,4)5/h6-11H,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyDXBOWFUAPTVICJ-UHFFFAOYSA-M
MW380.85 g/mol
LogP-3.24
Rot. Bonds4

About [(Z)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enylidene]-dimethylazanium perchlorate

[(Z)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enylidene]-dimethylazanium perchlorate (PubChem CID 10861832) has the molecular formula C14H21ClN2O6S and a molecular weight of 380.85 g/mol. Its IUPAC name is [(Z)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enylidene]-dimethylazanium perchlorate.

Molecular Properties

Compound Name[(Z)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enylidene]-dimethylazanium perchlorate
PubChem CID10861832
Molecular FormulaC14H21ClN2O6S
Molecular Weight380.85 g/mol
Exact Mass380.08
IUPAC Name[(Z)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enylidene]-dimethylazanium perchlorate
SMILESCc1ccc(S(=O)(=O)/C(C=[N+](C)C)=C\N(C)C)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H21N2O2S.ClHO4/c1-12-6-8-13(9-7-12)19(17,18)14(10-15(2)3)11-16(4)5;2-1(3,4)5/h6-11H,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyDXBOWFUAPTVICJ-UHFFFAOYSA-M
XLogP-3.24
TPSA132.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 5-3.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(Z)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enylidene]-dimethylazanium perchlorate?
The IUPAC name of [(Z)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enylidene]-dimethylazanium perchlorate (CID 10861832) is [(Z)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enylidene]-dimethylazanium perchlorate.
What is the SMILES notation for [(Z)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enylidene]-dimethylazanium perchlorate?
The canonical SMILES for [(Z)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enylidene]-dimethylazanium perchlorate is Cc1ccc(S(=O)(=O)/C(C=[N+](C)C)=C\N(C)C)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [(Z)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enylidene]-dimethylazanium perchlorate?
The InChIKey is DXBOWFUAPTVICJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21N2O2S.ClHO4/c1-12-6-8-13(9-7-12)19(17,18)14(10-15(2)3)11-16(4)5;2-1(3,4)5/h6-11H,1-5H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [(Z)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enylidene]-dimethylazanium perchlorate?
[(Z)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enylidene]-dimethylazanium perchlorate has a molecular weight of 380.85 g/mol, XLogP of -3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enylidene]-dimethylazanium perchlorate is sourced from PubChem (CID 10861832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).