2,3-bis(hexadecyldisulfanyl)propyl 3-(dimethylamino)propanoate

C40H81NO2S4 — CID 170389978

IUPAC2,3-bis(hexadecyldisulfanyl)propyl 3-(dimethylamino)propanoate
SMILESCCCCCCCCCCCCCCCCSSCC(COC(=O)CCN(C)C)SSCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H81NO2S4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-44-46-38-39(37-43-40(42)33-34-41(3)4)47-45-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h39H,5-38H2,1-4H3
InChIKeyDZTKNEKZEWKMGC-UHFFFAOYSA-N
MW736.36 g/mol
LogP14.58
Rot. Bonds40

About 2,3-bis(hexadecyldisulfanyl)propyl 3-(dimethylamino)propanoate

2,3-bis(hexadecyldisulfanyl)propyl 3-(dimethylamino)propanoate (PubChem CID 170389978) has the molecular formula C40H81NO2S4 and a molecular weight of 736.36 g/mol. Its IUPAC name is 2,3-bis(hexadecyldisulfanyl)propyl 3-(dimethylamino)propanoate.

Molecular Properties

Compound Name2,3-bis(hexadecyldisulfanyl)propyl 3-(dimethylamino)propanoate
PubChem CID170389978
Molecular FormulaC40H81NO2S4
Molecular Weight736.36 g/mol
Exact Mass735.52
IUPAC Name2,3-bis(hexadecyldisulfanyl)propyl 3-(dimethylamino)propanoate
SMILESCCCCCCCCCCCCCCCCSSCC(COC(=O)CCN(C)C)SSCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H81NO2S4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-44-46-38-39(37-43-40(42)33-34-41(3)4)47-45-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h39H,5-38H2,1-4H3
InChIKeyDZTKNEKZEWKMGC-UHFFFAOYSA-N
XLogP14.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.36
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2,3-bis(hexadecyldisulfanyl)propyl 4-(dimethylamino)butanoate
CID 170390411
2,3-bis[[(Z)-octadec-9-enyl]disulfanyl]propyl 4-(dimethylamino)butanoate
CID 170389974
2,3-bis(hexyldisulfanyl)propyl 4,4-dimethylpentanoate
CID 176740466
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
dodecyl 3-(dimethylamino)propanoate
CID 11483031
2-(octyldisulfanyl)ethyl 3-[2-[2-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 164608509
2-(tetradecyldisulfanyl)ethyl 3-[[(2R)-4-[3-(dimethylamino)propanoyloxy]-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 178064313
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
1-(dodecyltrisulfanyl)propan-2-yl 3-[3-[[3-[1-(dodecyltrisulfanyl)propan-2-yloxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate
CID 171808837
bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate
CID 171658979
2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate
CID 171808862
2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 169182870

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(hexadecyldisulfanyl)propyl 3-(dimethylamino)propanoate?
The IUPAC name of 2,3-bis(hexadecyldisulfanyl)propyl 3-(dimethylamino)propanoate (CID 170389978) is 2,3-bis(hexadecyldisulfanyl)propyl 3-(dimethylamino)propanoate.
What is the SMILES notation for 2,3-bis(hexadecyldisulfanyl)propyl 3-(dimethylamino)propanoate?
The canonical SMILES for 2,3-bis(hexadecyldisulfanyl)propyl 3-(dimethylamino)propanoate is CCCCCCCCCCCCCCCCSSCC(COC(=O)CCN(C)C)SSCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-bis(hexadecyldisulfanyl)propyl 3-(dimethylamino)propanoate?
The InChIKey is DZTKNEKZEWKMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H81NO2S4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-44-46-38-39(37-43-40(42)33-34-41(3)4)47-45-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h39H,5-38H2,1-4H3.
What are the key properties of 2,3-bis(hexadecyldisulfanyl)propyl 3-(dimethylamino)propanoate?
2,3-bis(hexadecyldisulfanyl)propyl 3-(dimethylamino)propanoate has a molecular weight of 736.36 g/mol, XLogP of 14.58, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(hexadecyldisulfanyl)propyl 3-(dimethylamino)propanoate is sourced from PubChem (CID 170389978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).