2-(pyridin-2-yldisulfanyl)ethyl 6-[6-(2-hydroxyethyldisulfanyl)-3-pyridinyl]-7-methyl-1,3,5-trioxocane-7-carboxylate

C21H26N2O6S4 — CID 163900983

IUPAC2-(pyridin-2-yldisulfanyl)ethyl 6-[6-(2-hydroxyethyldisulfanyl)-3-pyridinyl]-7-methyl-1,3,5-trioxocane-7-carboxylate
SMILESCC1(C(=O)OCCSSc2ccccn2)COCOCOC1c1ccc(SSCCO)nc1
InChIInChI=1S/C21H26N2O6S4/c1-21(20(25)28-9-11-31-32-17-4-2-3-7-22-17)13-26-14-27-15-29-19(21)16-5-6-18(23-12-16)33-30-10-8-24/h2-7,12,19,24H,8-11,13-15H2,1H3
InChIKeyQJVNVBMJOBIHRW-UHFFFAOYSA-N
MW530.72 g/mol
LogP4.22
Rot. Bonds11

About 2-(pyridin-2-yldisulfanyl)ethyl 6-[6-(2-hydroxyethyldisulfanyl)-3-pyridinyl]-7-methyl-1,3,5-trioxocane-7-carboxylate

2-(pyridin-2-yldisulfanyl)ethyl 6-[6-(2-hydroxyethyldisulfanyl)-3-pyridinyl]-7-methyl-1,3,5-trioxocane-7-carboxylate (PubChem CID 163900983) has the molecular formula C21H26N2O6S4 and a molecular weight of 530.72 g/mol. Its IUPAC name is 2-(pyridin-2-yldisulfanyl)ethyl 6-[6-(2-hydroxyethyldisulfanyl)-3-pyridinyl]-7-methyl-1,3,5-trioxocane-7-carboxylate.

Molecular Properties

Compound Name2-(pyridin-2-yldisulfanyl)ethyl 6-[6-(2-hydroxyethyldisulfanyl)-3-pyridinyl]-7-methyl-1,3,5-trioxocane-7-carboxylate
PubChem CID163900983
Molecular FormulaC21H26N2O6S4
Molecular Weight530.72 g/mol
Exact Mass530.07
IUPAC Name2-(pyridin-2-yldisulfanyl)ethyl 6-[6-(2-hydroxyethyldisulfanyl)-3-pyridinyl]-7-methyl-1,3,5-trioxocane-7-carboxylate
SMILESCC1(C(=O)OCCSSc2ccccn2)COCOCOC1c1ccc(SSCCO)nc1
InChIInChI=1S/C21H26N2O6S4/c1-21(20(25)28-9-11-31-32-17-4-2-3-7-22-17)13-26-14-27-15-29-19(21)16-5-6-18(23-12-16)33-30-10-8-24/h2-7,12,19,24H,8-11,13-15H2,1H3
InChIKeyQJVNVBMJOBIHRW-UHFFFAOYSA-N
XLogP4.22
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-yldisulfanyl)ethyl 6-[6-(2-hydroxyethyldisulfanyl)-3-pyridinyl]-7-methyl-1,3,5-trioxocane-7-carboxylate?
The IUPAC name of 2-(pyridin-2-yldisulfanyl)ethyl 6-[6-(2-hydroxyethyldisulfanyl)-3-pyridinyl]-7-methyl-1,3,5-trioxocane-7-carboxylate (CID 163900983) is 2-(pyridin-2-yldisulfanyl)ethyl 6-[6-(2-hydroxyethyldisulfanyl)-3-pyridinyl]-7-methyl-1,3,5-trioxocane-7-carboxylate.
What is the SMILES notation for 2-(pyridin-2-yldisulfanyl)ethyl 6-[6-(2-hydroxyethyldisulfanyl)-3-pyridinyl]-7-methyl-1,3,5-trioxocane-7-carboxylate?
The canonical SMILES for 2-(pyridin-2-yldisulfanyl)ethyl 6-[6-(2-hydroxyethyldisulfanyl)-3-pyridinyl]-7-methyl-1,3,5-trioxocane-7-carboxylate is CC1(C(=O)OCCSSc2ccccn2)COCOCOC1c1ccc(SSCCO)nc1.
What is the InChIKey of 2-(pyridin-2-yldisulfanyl)ethyl 6-[6-(2-hydroxyethyldisulfanyl)-3-pyridinyl]-7-methyl-1,3,5-trioxocane-7-carboxylate?
The InChIKey is QJVNVBMJOBIHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S4/c1-21(20(25)28-9-11-31-32-17-4-2-3-7-22-17)13-26-14-27-15-29-19(21)16-5-6-18(23-12-16)33-30-10-8-24/h2-7,12,19,24H,8-11,13-15H2,1H3.
What are the key properties of 2-(pyridin-2-yldisulfanyl)ethyl 6-[6-(2-hydroxyethyldisulfanyl)-3-pyridinyl]-7-methyl-1,3,5-trioxocane-7-carboxylate?
2-(pyridin-2-yldisulfanyl)ethyl 6-[6-(2-hydroxyethyldisulfanyl)-3-pyridinyl]-7-methyl-1,3,5-trioxocane-7-carboxylate has a molecular weight of 530.72 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-2-yldisulfanyl)ethyl 6-[6-(2-hydroxyethyldisulfanyl)-3-pyridinyl]-7-methyl-1,3,5-trioxocane-7-carboxylate is sourced from PubChem (CID 163900983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).