2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate

C51H99NO6S3 — CID 58939640

IUPAC2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)OCCN(CCOC(=O)CCSCCCCCCCCCCCC)CCOC(=O)CCSCCCCCCCCCCCC
InChIInChI=1S/C51H99NO6S3/c1-4-7-10-13-16-19-22-25-28-31-43-59-46-34-49(53)56-40-37-52(38-41-57-50(54)35-47-60-44-32-29-26-23-20-17-14-11-8-5-2)39-42-58-51(55)36-48-61-45-33-30-27-24-21-18-15-12-9-6-3/h4-48H2,1-3H3
InChIKeyYDUSVVKXRZHYOU-UHFFFAOYSA-N
MW918.55 g/mol
LogP15.05
Rot. Bonds51

About 2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate

2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate (PubChem CID 58939640) has the molecular formula C51H99NO6S3 and a molecular weight of 918.55 g/mol. Its IUPAC name is 2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate.

Molecular Properties

Compound Name2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate
PubChem CID58939640
Molecular FormulaC51H99NO6S3
Molecular Weight918.55 g/mol
Exact Mass917.66
IUPAC Name2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)OCCN(CCOC(=O)CCSCCCCCCCCCCCC)CCOC(=O)CCSCCCCCCCCCCCC
InChIInChI=1S/C51H99NO6S3/c1-4-7-10-13-16-19-22-25-28-31-43-59-46-34-49(53)56-40-37-52(38-41-57-50(54)35-47-60-44-32-29-26-23-20-17-14-11-8-5-2)39-42-58-51(55)36-48-61-45-33-30-27-24-21-18-15-12-9-6-3/h4-48H2,1-3H3
InChIKeyYDUSVVKXRZHYOU-UHFFFAOYSA-N
XLogP15.05
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds51
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.55
LogP ≤ 515.05
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

butyl 3-decylsulfanylpropanoate
CID 170856947
CID 173301944
CID 173301944
2-tetradecylsulfanylethyl butanoate
CID 167110320
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
[3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate
CID 57002972
3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979
2-[3,5-bis[2-(3-decylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-decylsulfanylpropanoate
CID 139909118
methyl 3-octadecylsulfanylpropanoate
CID 13036424
2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 87792051
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[2-[[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoate
CID 168851307
2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate
CID 169068855

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate?
The IUPAC name of 2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate (CID 58939640) is 2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate.
What is the SMILES notation for 2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate?
The canonical SMILES for 2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate is CCCCCCCCCCCCSCCC(=O)OCCN(CCOC(=O)CCSCCCCCCCCCCCC)CCOC(=O)CCSCCCCCCCCCCCC.
What is the InChIKey of 2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate?
The InChIKey is YDUSVVKXRZHYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H99NO6S3/c1-4-7-10-13-16-19-22-25-28-31-43-59-46-34-49(53)56-40-37-52(38-41-57-50(54)35-47-60-44-32-29-26-23-20-17-14-11-8-5-2)39-42-58-51(55)36-48-61-45-33-30-27-24-21-18-15-12-9-6-3/h4-48H2,1-3H3.
What are the key properties of 2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate?
2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate has a molecular weight of 918.55 g/mol, XLogP of 15.05, 51 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate is sourced from PubChem (CID 58939640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).