[1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium diperchlorate

C20H42Cl2N4O8S2 — CID 139084680

IUPAC[1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium diperchlorate
SMILESCCN(CC)C(CSC(=S)C(N(CC)CC)=[N+](CC)CC)=[N+](CC)CC.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H42N4S2.2ClHO4/c1-9-21(10-2)18(22(11-3)12-4)17-26-20(25)19(23(13-5)14-6)24(15-7)16-8;2*2-1(3,4)5/h9-17H2,1-8H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyBESUUIYIXLQUPG-UHFFFAOYSA-L
MW601.62 g/mol
LogP-5.88
Rot. Bonds10

About [1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium diperchlorate

[1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium diperchlorate (PubChem CID 139084680) has the molecular formula C20H42Cl2N4O8S2 and a molecular weight of 601.62 g/mol. Its IUPAC name is [1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium diperchlorate.

Molecular Properties

Compound Name[1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium diperchlorate
PubChem CID139084680
Molecular FormulaC20H42Cl2N4O8S2
Molecular Weight601.62 g/mol
Exact Mass600.18
IUPAC Name[1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium diperchlorate
SMILESCCN(CC)C(CSC(=S)C(N(CC)CC)=[N+](CC)CC)=[N+](CC)CC.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H42N4S2.2ClHO4/c1-9-21(10-2)18(22(11-3)12-4)17-26-20(25)19(23(13-5)14-6)24(15-7)16-8;2*2-1(3,4)5/h9-17H2,1-8H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyBESUUIYIXLQUPG-UHFFFAOYSA-L
XLogP-5.88
TPSA196.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.62
LogP ≤ 5-5.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium diperchlorate?
The IUPAC name of [1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium diperchlorate (CID 139084680) is [1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium diperchlorate.
What is the SMILES notation for [1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium diperchlorate?
The canonical SMILES for [1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium diperchlorate is CCN(CC)C(CSC(=S)C(N(CC)CC)=[N+](CC)CC)=[N+](CC)CC.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium diperchlorate?
The InChIKey is BESUUIYIXLQUPG-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H42N4S2.2ClHO4/c1-9-21(10-2)18(22(11-3)12-4)17-26-20(25)19(23(13-5)14-6)24(15-7)16-8;2*2-1(3,4)5/h9-17H2,1-8H3;2*(H,2,3,4,5)/q+2;;/p-2.
What are the key properties of [1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium diperchlorate?
[1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium diperchlorate has a molecular weight of 601.62 g/mol, XLogP of -5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium diperchlorate is sourced from PubChem (CID 139084680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).