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

C20H42N4S2+2 — CID 139084681

IUPAC[1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium
SMILESCCN(CC)C(CSC(=S)C(N(CC)CC)=[N+](CC)CC)=[N+](CC)CC
InChIInChI=1S/C20H42N4S2/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/h9-17H2,1-8H3/q+2
InChIKeyRPNOSSCLFIXZPU-UHFFFAOYSA-N
MW402.72 g/mol
LogP3.63
Rot. Bonds10

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

[1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium (PubChem CID 139084681) has the molecular formula C20H42N4S2+2 and a molecular weight of 402.72 g/mol. Its IUPAC name is [1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium.

Molecular Properties

Compound Name[1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium
PubChem CID139084681
Molecular FormulaC20H42N4S2+2
Molecular Weight402.72 g/mol
Exact Mass402.28
IUPAC Name[1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium
SMILESCCN(CC)C(CSC(=S)C(N(CC)CC)=[N+](CC)CC)=[N+](CC)CC
InChIInChI=1S/C20H42N4S2/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/h9-17H2,1-8H3/q+2
InChIKeyRPNOSSCLFIXZPU-UHFFFAOYSA-N
XLogP3.63
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.72
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

2-{[2,2-Bis(diethylamino)ethan-2-yliumthioyl]sulfanyl}-1,1-bis(diethylamino)ethylium bis(perchlorate)
CID 139084680
[1-(Diethylamino)-2-methylsulfanyl-2-sulfanylideneethylidene]-diethylazanium
CID 11728465
[1-(Diethylamino)-2-[[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylmethylsulfanyl]-2-sulfanylideneethylidene]-diethylazanium
CID 101180170

Frequently Asked Questions

What is the IUPAC name of [1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium?
The IUPAC name of [1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium (CID 139084681) is [1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium.
What is the SMILES notation for [1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium?
The canonical SMILES for [1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium is CCN(CC)C(CSC(=S)C(N(CC)CC)=[N+](CC)CC)=[N+](CC)CC.
What is the InChIKey of [1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium?
The InChIKey is RPNOSSCLFIXZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N4S2/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/h9-17H2,1-8H3/q+2.
What are the key properties of [1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium?
[1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium has a molecular weight of 402.72 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium is sourced from PubChem (CID 139084681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).