dilithium;13-(12-carboxylatododecyldisulfanyl)tridecanoate

C26H48Li2O4S2 — CID 175840167

IUPACdilithium;13-(12-carboxylatododecyldisulfanyl)tridecanoate
SMILESO=C([O-])CCCCCCCCCCCCSSCCCCCCCCCCCCC(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C26H50O4S2.2Li/c27-25(28)21-17-13-9-5-1-3-7-11-15-19-23-31-32-24-20-16-12-8-4-2-6-10-14-18-22-26(29)30;;/h1-24H2,(H,27,28)(H,29,30);;/q;2*+1/p-2
InChIKeyFNMIWOCLJBOSSE-UHFFFAOYSA-L
MW502.68 g/mol
LogP0.46
Rot. Bonds27

About dilithium;13-(12-carboxylatododecyldisulfanyl)tridecanoate

dilithium;13-(12-carboxylatododecyldisulfanyl)tridecanoate (PubChem CID 175840167) has the molecular formula C26H48Li2O4S2 and a molecular weight of 502.68 g/mol. Its IUPAC name is dilithium;13-(12-carboxylatododecyldisulfanyl)tridecanoate.

Molecular Properties

Compound Namedilithium;13-(12-carboxylatododecyldisulfanyl)tridecanoate
PubChem CID175840167
Molecular FormulaC26H48Li2O4S2
Molecular Weight502.68 g/mol
Exact Mass502.33
IUPAC Namedilithium;13-(12-carboxylatododecyldisulfanyl)tridecanoate
SMILESO=C([O-])CCCCCCCCCCCCSSCCCCCCCCCCCCC(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C26H50O4S2.2Li/c27-25(28)21-17-13-9-5-1-3-7-11-15-19-23-31-32-24-20-16-12-8-4-2-6-10-14-18-22-26(29)30;;/h1-24H2,(H,27,28)(H,29,30);;/q;2*+1/p-2
InChIKeyFNMIWOCLJBOSSE-UHFFFAOYSA-L
XLogP0.46
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;17-(16-carboxylatohexadecyldisulfanyl)heptadecanoate
CID 175840175
disodium;11-(10-carboxylatodecyldisulfanyl)undecanoate
CID 157437948
tridecanedioate
CID 6994474
dipotassium;octadecanedioate
CID 141466899
disodium;undecanedioate
CID 15107599
calcium decanedioate
CID 11637296
decanedioate dichloride
CID 21256251
dibismuth;tris(nonanedioate)
CID 173224370
lithium;hexanedioate;hydron
CID 87066964
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
sodium 14-methylsulfanyltetradecanoate
CID 102013140

Frequently Asked Questions

What is the IUPAC name of dilithium;13-(12-carboxylatododecyldisulfanyl)tridecanoate?
The IUPAC name of dilithium;13-(12-carboxylatododecyldisulfanyl)tridecanoate (CID 175840167) is dilithium;13-(12-carboxylatododecyldisulfanyl)tridecanoate.
What is the SMILES notation for dilithium;13-(12-carboxylatododecyldisulfanyl)tridecanoate?
The canonical SMILES for dilithium;13-(12-carboxylatododecyldisulfanyl)tridecanoate is O=C([O-])CCCCCCCCCCCCSSCCCCCCCCCCCCC(=O)[O-].[Li+].[Li+].
What is the InChIKey of dilithium;13-(12-carboxylatododecyldisulfanyl)tridecanoate?
The InChIKey is FNMIWOCLJBOSSE-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H50O4S2.2Li/c27-25(28)21-17-13-9-5-1-3-7-11-15-19-23-31-32-24-20-16-12-8-4-2-6-10-14-18-22-26(29)30;;/h1-24H2,(H,27,28)(H,29,30);;/q;2*+1/p-2.
What are the key properties of dilithium;13-(12-carboxylatododecyldisulfanyl)tridecanoate?
dilithium;13-(12-carboxylatododecyldisulfanyl)tridecanoate has a molecular weight of 502.68 g/mol, XLogP of 0.46, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;13-(12-carboxylatododecyldisulfanyl)tridecanoate is sourced from PubChem (CID 175840167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).