3-pentyloctyl 2-[2-[4-[3-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxypropyl]-7-pyrrolidin-1-ylheptoxy]ethylsulfanyl]acetate

C48H91NO7S2 — CID 144641650

IUPAC3-pentyloctyl 2-[2-[4-[3-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxypropyl]-7-pyrrolidin-1-ylheptoxy]ethylsulfanyl]acetate
SMILESCCCCCC(CCCCC)CCOC(=O)CSCCOCCCC(CCCOC(=O)CSCC(=O)OCCC(CCCCC)CCCCC)CCCN1CCCC1
InChIInChI=1S/C48H91NO7S2/c1-5-9-13-22-44(23-14-10-6-2)29-36-55-46(50)40-57-39-38-53-34-20-27-43(26-19-33-49-31-17-18-32-49)28-21-35-54-47(51)41-58-42-48(52)56-37-30-45(24-15-11-7-3)25-16-12-8-4/h43-45H,5-42H2,1-4H3
InChIKeyJEWKXBFCAMXRHB-UHFFFAOYSA-N
MW858.39 g/mol
LogP12.49
Rot. Bonds43

About 3-pentyloctyl 2-[2-[4-[3-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxypropyl]-7-pyrrolidin-1-ylheptoxy]ethylsulfanyl]acetate

3-pentyloctyl 2-[2-[4-[3-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxypropyl]-7-pyrrolidin-1-ylheptoxy]ethylsulfanyl]acetate (PubChem CID 144641650) has the molecular formula C48H91NO7S2 and a molecular weight of 858.39 g/mol. Its IUPAC name is 3-pentyloctyl 2-[2-[4-[3-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxypropyl]-7-pyrrolidin-1-ylheptoxy]ethylsulfanyl]acetate.

Molecular Properties

Compound Name3-pentyloctyl 2-[2-[4-[3-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxypropyl]-7-pyrrolidin-1-ylheptoxy]ethylsulfanyl]acetate
PubChem CID144641650
Molecular FormulaC48H91NO7S2
Molecular Weight858.39 g/mol
Exact Mass857.62
IUPAC Name3-pentyloctyl 2-[2-[4-[3-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxypropyl]-7-pyrrolidin-1-ylheptoxy]ethylsulfanyl]acetate
SMILESCCCCCC(CCCCC)CCOC(=O)CSCCOCCCC(CCCOC(=O)CSCC(=O)OCCC(CCCCC)CCCCC)CCCN1CCCC1
InChIInChI=1S/C48H91NO7S2/c1-5-9-13-22-44(23-14-10-6-2)29-36-55-46(50)40-57-39-38-53-34-20-27-43(26-19-33-49-31-17-18-32-49)28-21-35-54-47(51)41-58-42-48(52)56-37-30-45(24-15-11-7-3)25-16-12-8-4/h43-45H,5-42H2,1-4H3
InChIKeyJEWKXBFCAMXRHB-UHFFFAOYSA-N
XLogP12.49
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds43
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.39
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate
CID 118403769
bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate
CID 118403633
1-(4-pentylnonyl)piperidine
CID 68557490
2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid
CID 169079693
4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate
CID 168892020
pentyl 3-(2-piperidin-1-ylethylsulfanyl)propanoate
CID 170534095
3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate
CID 167096250
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate
CID 134207809
6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate
CID 144641419
6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid
CID 168892136
4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane
CID 169182854

Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 2-[2-[4-[3-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxypropyl]-7-pyrrolidin-1-ylheptoxy]ethylsulfanyl]acetate?
The IUPAC name of 3-pentyloctyl 2-[2-[4-[3-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxypropyl]-7-pyrrolidin-1-ylheptoxy]ethylsulfanyl]acetate (CID 144641650) is 3-pentyloctyl 2-[2-[4-[3-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxypropyl]-7-pyrrolidin-1-ylheptoxy]ethylsulfanyl]acetate.
What is the SMILES notation for 3-pentyloctyl 2-[2-[4-[3-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxypropyl]-7-pyrrolidin-1-ylheptoxy]ethylsulfanyl]acetate?
The canonical SMILES for 3-pentyloctyl 2-[2-[4-[3-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxypropyl]-7-pyrrolidin-1-ylheptoxy]ethylsulfanyl]acetate is CCCCCC(CCCCC)CCOC(=O)CSCCOCCCC(CCCOC(=O)CSCC(=O)OCCC(CCCCC)CCCCC)CCCN1CCCC1.
What is the InChIKey of 3-pentyloctyl 2-[2-[4-[3-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxypropyl]-7-pyrrolidin-1-ylheptoxy]ethylsulfanyl]acetate?
The InChIKey is JEWKXBFCAMXRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H91NO7S2/c1-5-9-13-22-44(23-14-10-6-2)29-36-55-46(50)40-57-39-38-53-34-20-27-43(26-19-33-49-31-17-18-32-49)28-21-35-54-47(51)41-58-42-48(52)56-37-30-45(24-15-11-7-3)25-16-12-8-4/h43-45H,5-42H2,1-4H3.
What are the key properties of 3-pentyloctyl 2-[2-[4-[3-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxypropyl]-7-pyrrolidin-1-ylheptoxy]ethylsulfanyl]acetate?
3-pentyloctyl 2-[2-[4-[3-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxypropyl]-7-pyrrolidin-1-ylheptoxy]ethylsulfanyl]acetate has a molecular weight of 858.39 g/mol, XLogP of 12.49, 43 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 2-[2-[4-[3-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxypropyl]-7-pyrrolidin-1-ylheptoxy]ethylsulfanyl]acetate is sourced from PubChem (CID 144641650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).