[(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate

C13H19ClN2O6S — CID 134868363

IUPAC[(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate
SMILESCN(C)/C=C(/C=[N+](C)C)S(=O)(=O)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H19N2O2S.ClHO4/c1-14(2)10-13(11-15(3)4)18(16,17)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
InChIKeyGQDNXVUHKLQRTR-UHFFFAOYSA-M
MW366.82 g/mol
LogP-3.55
Rot. Bonds4

About [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate

[(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate (PubChem CID 134868363) has the molecular formula C13H19ClN2O6S and a molecular weight of 366.82 g/mol. Its IUPAC name is [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate.

Molecular Properties

Compound Name[(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate
PubChem CID134868363
Molecular FormulaC13H19ClN2O6S
Molecular Weight366.82 g/mol
Exact Mass366.07
IUPAC Name[(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate
SMILESCN(C)/C=C(/C=[N+](C)C)S(=O)(=O)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H19N2O2S.ClHO4/c1-14(2)10-13(11-15(3)4)18(16,17)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
InChIKeyGQDNXVUHKLQRTR-UHFFFAOYSA-M
XLogP-3.55
TPSA132.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 5-3.55
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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Related Compounds

(2E)-3-(Dimethylamino)-2-(phenylsulfonyl)acrylonitrile
CID 1486994
[(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)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enylidene]-dimethylazanium perchlorate
CID 10861832
[(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium
CID 134868364
(Z)-2-(benzenesulfonyl)-N,N'-ditert-butylbut-2-ene-1,4-diimine oxide
CID 135455494
(1E)-1-[3-(benzenesulfonyl)cyclopenta-2,4-dien-1-ylidene]-N,N-dimethylmethanamine
CID 101609136
(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile
CID 1486995
2-(Benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile
CID 4210121
[(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium
CID 13262646
[(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate
CID 13262647
5-(Benzenesulfonyl)-2,3-dihydropyridine
CID 17801754

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate?
The IUPAC name of [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate (CID 134868363) is [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate.
What is the SMILES notation for [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate?
The canonical SMILES for [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate is CN(C)/C=C(/C=[N+](C)C)S(=O)(=O)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate?
The InChIKey is GQDNXVUHKLQRTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19N2O2S.ClHO4/c1-14(2)10-13(11-15(3)4)18(16,17)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 [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate?
[(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate has a molecular weight of 366.82 g/mol, XLogP of -3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate is sourced from PubChem (CID 134868363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).