propanedithioic acid;tetrabutylazanium

C19H42NS2+ — CID 174443731

IUPACpropanedithioic acid;tetrabutylazanium
SMILESCCC(=S)S.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C3H6S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-3(4)5/h5-16H2,1-4H3;2H2,1H3,(H,4,5)/q+1;
InChIKeySPUZXGBMWQTTMD-UHFFFAOYSA-N
MW348.69 g/mol
LogP6.66
Rot. Bonds13

About propanedithioic acid;tetrabutylazanium

propanedithioic acid;tetrabutylazanium (PubChem CID 174443731) has the molecular formula C19H42NS2+ and a molecular weight of 348.69 g/mol. Its IUPAC name is propanedithioic acid;tetrabutylazanium.

Molecular Properties

Compound Namepropanedithioic acid;tetrabutylazanium
PubChem CID174443731
Molecular FormulaC19H42NS2+
Molecular Weight348.69 g/mol
Exact Mass348.28
IUPAC Namepropanedithioic acid;tetrabutylazanium
SMILESCCC(=S)S.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C3H6S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-3(4)5/h5-16H2,1-4H3;2H2,1H3,(H,4,5)/q+1;
InChIKeySPUZXGBMWQTTMD-UHFFFAOYSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.69
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tetrabutylazanium hydroxide
CID 2723671
tetrabutylazanium;pentahydrate
CID 173386676
butyl(tripentyl)azanium
CID 14022644
dodecane;tetrabutylazanium
CID 173225937
ethanol;tetrabutylazanium;chloride
CID 175552872
tributyl(triacontyl)azanium
CID 153322884
dibutyl(diheptyl)azanium
CID 87534229
hydron;tetrabutylazanium;diiodide
CID 173281455
bis(palladium(2+));bis(tetrabutylazanium);hexachloride
CID 51000427
potassium;tetrabutylazanium;diiodide
CID 144841578
tetrabutylazanium;chloride;hydrobromide
CID 160850218
phosphane;tetrabutylazanium;fluoride
CID 174703499

Frequently Asked Questions

What is the IUPAC name of propanedithioic acid;tetrabutylazanium?
The IUPAC name of propanedithioic acid;tetrabutylazanium (CID 174443731) is propanedithioic acid;tetrabutylazanium.
What is the SMILES notation for propanedithioic acid;tetrabutylazanium?
The canonical SMILES for propanedithioic acid;tetrabutylazanium is CCC(=S)S.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of propanedithioic acid;tetrabutylazanium?
The InChIKey is SPUZXGBMWQTTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C3H6S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-3(4)5/h5-16H2,1-4H3;2H2,1H3,(H,4,5)/q+1;.
What are the key properties of propanedithioic acid;tetrabutylazanium?
propanedithioic acid;tetrabutylazanium has a molecular weight of 348.69 g/mol, XLogP of 6.66, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propanedithioic acid;tetrabutylazanium is sourced from PubChem (CID 174443731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).