sodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate

C11H20NNaO4S2 — CID 58922103

IUPACsodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate
SMILESS=C([S-])N1CCOCCOCCOCCOCC1.[Na+]
InChIInChI=1S/C11H21NO4S2.Na/c17-11(18)12-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12;/h1-10H2,(H,17,18);/q;+1/p-1
InChIKeyABKBTKQEXGHRSP-UHFFFAOYSA-M
MW317.41 g/mol
LogP-2.80
Rot. Bonds

About sodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate

sodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate (PubChem CID 58922103) has the molecular formula C11H20NNaO4S2 and a molecular weight of 317.41 g/mol. Its IUPAC name is sodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate.

Molecular Properties

Compound Namesodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate
PubChem CID58922103
Molecular FormulaC11H20NNaO4S2
Molecular Weight317.41 g/mol
Exact Mass317.07
IUPAC Namesodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate
SMILESS=C([S-])N1CCOCCOCCOCCOCC1.[Na+]
InChIInChI=1S/C11H21NO4S2.Na/c17-11(18)12-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12;/h1-10H2,(H,17,18);/q;+1/p-1
InChIKeyABKBTKQEXGHRSP-UHFFFAOYSA-M
XLogP-2.80
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-2.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate?
The IUPAC name of sodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate (CID 58922103) is sodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate.
What is the SMILES notation for sodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate?
The canonical SMILES for sodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate is S=C([S-])N1CCOCCOCCOCCOCC1.[Na+].
What is the InChIKey of sodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate?
The InChIKey is ABKBTKQEXGHRSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21NO4S2.Na/c17-11(18)12-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12;/h1-10H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate?
sodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate has a molecular weight of 317.41 g/mol, XLogP of -2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate is sourced from PubChem (CID 58922103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).