sodium;hydride;4-octylpiperazine-1-carbodithioic acid

C13H27N2NaS2 — CID 174915872

IUPACsodium;hydride;4-octylpiperazine-1-carbodithioic acid
SMILESCCCCCCCCN1CCN(C(=S)S)CC1.[H-].[Na+]
InChIInChI=1S/C13H26N2S2.Na.H/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)13(16)17;;/h2-12H2,1H3,(H,16,17);;/q;+1;-1
InChIKeyGURDTKKQAIKWLH-UHFFFAOYSA-N
MW298.50 g/mol
LogP0.30
Rot. Bonds7

About sodium;hydride;4-octylpiperazine-1-carbodithioic acid

sodium;hydride;4-octylpiperazine-1-carbodithioic acid (PubChem CID 174915872) has the molecular formula C13H27N2NaS2 and a molecular weight of 298.50 g/mol. Its IUPAC name is sodium;hydride;4-octylpiperazine-1-carbodithioic acid.

Molecular Properties

Compound Namesodium;hydride;4-octylpiperazine-1-carbodithioic acid
PubChem CID174915872
Molecular FormulaC13H27N2NaS2
Molecular Weight298.50 g/mol
Exact Mass298.15
IUPAC Namesodium;hydride;4-octylpiperazine-1-carbodithioic acid
SMILESCCCCCCCCN1CCN(C(=S)S)CC1.[H-].[Na+]
InChIInChI=1S/C13H26N2S2.Na.H/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)13(16)17;;/h2-12H2,1H3,(H,16,17);;/q;+1;-1
InChIKeyGURDTKKQAIKWLH-UHFFFAOYSA-N
XLogP0.30
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-octylaziridine
CID 544653
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
4-octylpiperazine-1-carboxylic acid
CID 22047855
4-nonylpiperazine-1-carboxamide
CID 13213299
sodium 4-butylpiperazine-1-carbodithioate
CID 23665028
sodium;4-(3-cyanopropyl)piperazine-1-carbodithioic acid;hydride
CID 175383426
1-(4-octylpiperazin-1-yl)butan-1-one
CID 170041976
(4-nonylpiperazin-1-yl)methanol
CID 574800
1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane
CID 24824731
1-ethyl-4-undecylpiperazine
CID 21399231
1-ethyl-4-heptylpiperazine
CID 21399221
ethyl 4-hexylpiperazine-1-carboxylate
CID 78822686

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;4-octylpiperazine-1-carbodithioic acid?
The IUPAC name of sodium;hydride;4-octylpiperazine-1-carbodithioic acid (CID 174915872) is sodium;hydride;4-octylpiperazine-1-carbodithioic acid.
What is the SMILES notation for sodium;hydride;4-octylpiperazine-1-carbodithioic acid?
The canonical SMILES for sodium;hydride;4-octylpiperazine-1-carbodithioic acid is CCCCCCCCN1CCN(C(=S)S)CC1.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-octylpiperazine-1-carbodithioic acid?
The InChIKey is GURDTKKQAIKWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S2.Na.H/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)13(16)17;;/h2-12H2,1H3,(H,16,17);;/q;+1;-1.
What are the key properties of sodium;hydride;4-octylpiperazine-1-carbodithioic acid?
sodium;hydride;4-octylpiperazine-1-carbodithioic acid has a molecular weight of 298.50 g/mol, XLogP of 0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-octylpiperazine-1-carbodithioic acid is sourced from PubChem (CID 174915872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).