2,3-bis(hexadecyldisulfanyl)propyl 4-(dimethylamino)butanoate

C41H83NO2S4 — CID 170390411

IUPAC2,3-bis(hexadecyldisulfanyl)propyl 4-(dimethylamino)butanoate
SMILESCCCCCCCCCCCCCCCCSSCC(COC(=O)CCCN(C)C)SSCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H83NO2S4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-45-47-39-40(38-44-41(43)34-33-35-42(3)4)48-46-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40H,5-39H2,1-4H3
InChIKeyRJRGIAGCUNSHJU-UHFFFAOYSA-N
MW750.39 g/mol
LogP14.97
Rot. Bonds41

About 2,3-bis(hexadecyldisulfanyl)propyl 4-(dimethylamino)butanoate

2,3-bis(hexadecyldisulfanyl)propyl 4-(dimethylamino)butanoate (PubChem CID 170390411) has the molecular formula C41H83NO2S4 and a molecular weight of 750.39 g/mol. Its IUPAC name is 2,3-bis(hexadecyldisulfanyl)propyl 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name2,3-bis(hexadecyldisulfanyl)propyl 4-(dimethylamino)butanoate
PubChem CID170390411
Molecular FormulaC41H83NO2S4
Molecular Weight750.39 g/mol
Exact Mass749.53
IUPAC Name2,3-bis(hexadecyldisulfanyl)propyl 4-(dimethylamino)butanoate
SMILESCCCCCCCCCCCCCCCCSSCC(COC(=O)CCCN(C)C)SSCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H83NO2S4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-45-47-39-40(38-44-41(43)34-33-35-42(3)4)48-46-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40H,5-39H2,1-4H3
InChIKeyRJRGIAGCUNSHJU-UHFFFAOYSA-N
XLogP14.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.39
LogP ≤ 514.97
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 3-(dimethylamino)propanoate
CID 170389978
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
bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate
CID 171658857
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate
CID 171658979
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate
CID 172522276
1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate
CID 171811980
butyl 4-(dimethylamino)butanoate
CID 89434908

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(hexadecyldisulfanyl)propyl 4-(dimethylamino)butanoate?
The IUPAC name of 2,3-bis(hexadecyldisulfanyl)propyl 4-(dimethylamino)butanoate (CID 170390411) is 2,3-bis(hexadecyldisulfanyl)propyl 4-(dimethylamino)butanoate.
What is the SMILES notation for 2,3-bis(hexadecyldisulfanyl)propyl 4-(dimethylamino)butanoate?
The canonical SMILES for 2,3-bis(hexadecyldisulfanyl)propyl 4-(dimethylamino)butanoate is CCCCCCCCCCCCCCCCSSCC(COC(=O)CCCN(C)C)SSCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-bis(hexadecyldisulfanyl)propyl 4-(dimethylamino)butanoate?
The InChIKey is RJRGIAGCUNSHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H83NO2S4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-45-47-39-40(38-44-41(43)34-33-35-42(3)4)48-46-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40H,5-39H2,1-4H3.
What are the key properties of 2,3-bis(hexadecyldisulfanyl)propyl 4-(dimethylamino)butanoate?
2,3-bis(hexadecyldisulfanyl)propyl 4-(dimethylamino)butanoate has a molecular weight of 750.39 g/mol, XLogP of 14.97, 41 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 4-(dimethylamino)butanoate is sourced from PubChem (CID 170390411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).