disodium;11-(10-carboxylatodecyldisulfanyl)undecanoate

C22H40Na2O4S2 — CID 157437948

IUPACdisodium;11-(10-carboxylatodecyldisulfanyl)undecanoate
SMILESO=C([O-])CCCCCCCCCCSSCCCCCCCCCCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C22H42O4S2.2Na/c23-21(24)17-13-9-5-1-3-7-11-15-19-27-28-20-16-12-8-4-2-6-10-14-18-22(25)26;;/h1-20H2,(H,23,24)(H,25,26);;/q;2*+1/p-2
InChIKeyBRIFBVDMBHIIFE-UHFFFAOYSA-L
MW478.67 g/mol
LogP-1.10
Rot. Bonds23

About disodium;11-(10-carboxylatodecyldisulfanyl)undecanoate

disodium;11-(10-carboxylatodecyldisulfanyl)undecanoate (PubChem CID 157437948) has the molecular formula C22H40Na2O4S2 and a molecular weight of 478.67 g/mol. Its IUPAC name is disodium;11-(10-carboxylatodecyldisulfanyl)undecanoate.

Molecular Properties

Compound Namedisodium;11-(10-carboxylatodecyldisulfanyl)undecanoate
PubChem CID157437948
Molecular FormulaC22H40Na2O4S2
Molecular Weight478.67 g/mol
Exact Mass478.22
IUPAC Namedisodium;11-(10-carboxylatodecyldisulfanyl)undecanoate
SMILESO=C([O-])CCCCCCCCCCSSCCCCCCCCCCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C22H42O4S2.2Na/c23-21(24)17-13-9-5-1-3-7-11-15-19-27-28-20-16-12-8-4-2-6-10-14-18-22(25)26;;/h1-20H2,(H,23,24)(H,25,26);;/q;2*+1/p-2
InChIKeyBRIFBVDMBHIIFE-UHFFFAOYSA-L
XLogP-1.10
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 5-1.10
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
dilithium;13-(12-carboxylatododecyldisulfanyl)tridecanoate
CID 175840167
disodium;undecanedioate
CID 15107599
sodium 14-methylsulfanyltetradecanoate
CID 102013140
tridecanedioate
CID 6994474
dipotassium;octadecanedioate
CID 141466899
calcium decanedioate
CID 11637296
decanedioate dichloride
CID 21256251
dibismuth;tris(nonanedioate)
CID 173224370
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
copper;zinc;bis(decanedioate)
CID 24880289

Frequently Asked Questions

What is the IUPAC name of disodium;11-(10-carboxylatodecyldisulfanyl)undecanoate?
The IUPAC name of disodium;11-(10-carboxylatodecyldisulfanyl)undecanoate (CID 157437948) is disodium;11-(10-carboxylatodecyldisulfanyl)undecanoate.
What is the SMILES notation for disodium;11-(10-carboxylatodecyldisulfanyl)undecanoate?
The canonical SMILES for disodium;11-(10-carboxylatodecyldisulfanyl)undecanoate is O=C([O-])CCCCCCCCCCSSCCCCCCCCCCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;11-(10-carboxylatodecyldisulfanyl)undecanoate?
The InChIKey is BRIFBVDMBHIIFE-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H42O4S2.2Na/c23-21(24)17-13-9-5-1-3-7-11-15-19-27-28-20-16-12-8-4-2-6-10-14-18-22(25)26;;/h1-20H2,(H,23,24)(H,25,26);;/q;2*+1/p-2.
What are the key properties of disodium;11-(10-carboxylatodecyldisulfanyl)undecanoate?
disodium;11-(10-carboxylatodecyldisulfanyl)undecanoate has a molecular weight of 478.67 g/mol, XLogP of -1.10, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;11-(10-carboxylatodecyldisulfanyl)undecanoate is sourced from PubChem (CID 157437948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).