dipotassium;17-(16-carboxylatohexadecyldisulfanyl)heptadecanoate

C34H64K2O4S2 — CID 175840175

IUPACdipotassium;17-(16-carboxylatohexadecyldisulfanyl)heptadecanoate
SMILESO=C([O-])CCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCC(=O)[O-].[K+].[K+]
InChIInChI=1S/C34H66O4S2.2K/c35-33(36)29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-39-40-32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34(37)38;;/h1-32H2,(H,35,36)(H,37,38);;/q;2*+1/p-2
InChIKeyVKPPPVHOVJDJNT-UHFFFAOYSA-L
MW679.21 g/mol
LogP3.58
Rot. Bonds35

About dipotassium;17-(16-carboxylatohexadecyldisulfanyl)heptadecanoate

dipotassium;17-(16-carboxylatohexadecyldisulfanyl)heptadecanoate (PubChem CID 175840175) has the molecular formula C34H64K2O4S2 and a molecular weight of 679.21 g/mol. Its IUPAC name is dipotassium;17-(16-carboxylatohexadecyldisulfanyl)heptadecanoate.

Molecular Properties

Compound Namedipotassium;17-(16-carboxylatohexadecyldisulfanyl)heptadecanoate
PubChem CID175840175
Molecular FormulaC34H64K2O4S2
Molecular Weight679.21 g/mol
Exact Mass678.35
IUPAC Namedipotassium;17-(16-carboxylatohexadecyldisulfanyl)heptadecanoate
SMILESO=C([O-])CCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCC(=O)[O-].[K+].[K+]
InChIInChI=1S/C34H66O4S2.2K/c35-33(36)29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-39-40-32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34(37)38;;/h1-32H2,(H,35,36)(H,37,38);;/q;2*+1/p-2
InChIKeyVKPPPVHOVJDJNT-UHFFFAOYSA-L
XLogP3.58
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.21
LogP ≤ 53.58
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

disodium;11-(10-carboxylatodecyldisulfanyl)undecanoate
CID 157437948
dilithium;13-(12-carboxylatododecyldisulfanyl)tridecanoate
CID 175840167
dipotassium;octadecanedioate
CID 141466899
tridecanedioate
CID 6994474
disodium;undecanedioate
CID 15107599
calcium decanedioate
CID 11637296
decanedioate dichloride
CID 21256251
dibismuth;tris(nonanedioate)
CID 173224370
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
sodium 14-methylsulfanyltetradecanoate
CID 102013140
copper;zinc;bis(decanedioate)
CID 24880289

Frequently Asked Questions

What is the IUPAC name of dipotassium;17-(16-carboxylatohexadecyldisulfanyl)heptadecanoate?
The IUPAC name of dipotassium;17-(16-carboxylatohexadecyldisulfanyl)heptadecanoate (CID 175840175) is dipotassium;17-(16-carboxylatohexadecyldisulfanyl)heptadecanoate.
What is the SMILES notation for dipotassium;17-(16-carboxylatohexadecyldisulfanyl)heptadecanoate?
The canonical SMILES for dipotassium;17-(16-carboxylatohexadecyldisulfanyl)heptadecanoate is O=C([O-])CCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCC(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;17-(16-carboxylatohexadecyldisulfanyl)heptadecanoate?
The InChIKey is VKPPPVHOVJDJNT-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H66O4S2.2K/c35-33(36)29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-39-40-32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34(37)38;;/h1-32H2,(H,35,36)(H,37,38);;/q;2*+1/p-2.
What are the key properties of dipotassium;17-(16-carboxylatohexadecyldisulfanyl)heptadecanoate?
dipotassium;17-(16-carboxylatohexadecyldisulfanyl)heptadecanoate has a molecular weight of 679.21 g/mol, XLogP of 3.58, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;17-(16-carboxylatohexadecyldisulfanyl)heptadecanoate is sourced from PubChem (CID 175840175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).