[1-(diethylamino)-2-[[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylmethylsulfanyl]-2-sulfanylideneethylidene]-diethylazanium

C21H42N4S4+2 — CID 101180170

IUPAC[1-(diethylamino)-2-[[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylmethylsulfanyl]-2-sulfanylideneethylidene]-diethylazanium
SMILESCCN(CC)C(C(=S)SCSC(=S)C(N(CC)CC)=[N+](CC)CC)=[N+](CC)CC
InChIInChI=1S/C21H42N4S4/c1-9-22(10-2)18(23(11-3)12-4)20(26)28-17-29-21(27)19(24(13-5)14-6)25(15-7)16-8/h9-17H2,1-8H3/q+2
InChIKeyNQCQAZYWIWEWMK-UHFFFAOYSA-N
MW478.86 g/mol
LogP4.65
Rot. Bonds10

About [1-(diethylamino)-2-[[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylmethylsulfanyl]-2-sulfanylideneethylidene]-diethylazanium

[1-(diethylamino)-2-[[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylmethylsulfanyl]-2-sulfanylideneethylidene]-diethylazanium (PubChem CID 101180170) has the molecular formula C21H42N4S4+2 and a molecular weight of 478.86 g/mol. Its IUPAC name is [1-(diethylamino)-2-[[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylmethylsulfanyl]-2-sulfanylideneethylidene]-diethylazanium.

Molecular Properties

Compound Name[1-(diethylamino)-2-[[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylmethylsulfanyl]-2-sulfanylideneethylidene]-diethylazanium
PubChem CID101180170
Molecular FormulaC21H42N4S4+2
Molecular Weight478.86 g/mol
Exact Mass478.23
IUPAC Name[1-(diethylamino)-2-[[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylmethylsulfanyl]-2-sulfanylideneethylidene]-diethylazanium
SMILESCCN(CC)C(C(=S)SCSC(=S)C(N(CC)CC)=[N+](CC)CC)=[N+](CC)CC
InChIInChI=1S/C21H42N4S4/c1-9-22(10-2)18(23(11-3)12-4)20(26)28-17-29-21(27)19(24(13-5)14-6)25(15-7)16-8/h9-17H2,1-8H3/q+2
InChIKeyNQCQAZYWIWEWMK-UHFFFAOYSA-N
XLogP4.65
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.86
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(Diethylamino)-2-diethylazaniumylideneethanedithioate
CID 168332808
[1-(Diethylamino)-2-methylsulfanyl-2-sulfanylideneethylidene]-diethylazanium iodide
CID 11728464
[1-(Diethylamino)-2-methylsulfanyl-2-sulfanylideneethylidene]-diethylazanium
CID 11728465
[1-(Diethylamino)-2-[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylethylidene]-diethylazanium
CID 139084681

Frequently Asked Questions

What is the IUPAC name of [1-(diethylamino)-2-[[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylmethylsulfanyl]-2-sulfanylideneethylidene]-diethylazanium?
The IUPAC name of [1-(diethylamino)-2-[[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylmethylsulfanyl]-2-sulfanylideneethylidene]-diethylazanium (CID 101180170) is [1-(diethylamino)-2-[[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylmethylsulfanyl]-2-sulfanylideneethylidene]-diethylazanium.
What is the SMILES notation for [1-(diethylamino)-2-[[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylmethylsulfanyl]-2-sulfanylideneethylidene]-diethylazanium?
The canonical SMILES for [1-(diethylamino)-2-[[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylmethylsulfanyl]-2-sulfanylideneethylidene]-diethylazanium is CCN(CC)C(C(=S)SCSC(=S)C(N(CC)CC)=[N+](CC)CC)=[N+](CC)CC.
What is the InChIKey of [1-(diethylamino)-2-[[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylmethylsulfanyl]-2-sulfanylideneethylidene]-diethylazanium?
The InChIKey is NQCQAZYWIWEWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4S4/c1-9-22(10-2)18(23(11-3)12-4)20(26)28-17-29-21(27)19(24(13-5)14-6)25(15-7)16-8/h9-17H2,1-8H3/q+2.
What are the key properties of [1-(diethylamino)-2-[[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylmethylsulfanyl]-2-sulfanylideneethylidene]-diethylazanium?
[1-(diethylamino)-2-[[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylmethylsulfanyl]-2-sulfanylideneethylidene]-diethylazanium has a molecular weight of 478.86 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(diethylamino)-2-[[2-(diethylamino)-2-diethylazaniumylideneethanethioyl]sulfanylmethylsulfanyl]-2-sulfanylideneethylidene]-diethylazanium is sourced from PubChem (CID 101180170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).