3-butylheptyl 8-[3-(2-methoxyethylsulfinylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate

C46H92N2O6S — CID 176570643

IUPAC3-butylheptyl 8-[3-(2-methoxyethylsulfinylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNS(=O)CCOC
InChIInChI=1S/C46H92N2O6S/c1-6-10-20-29-44(30-21-11-7-2)34-40-54-46(50)32-23-17-15-19-25-37-48(38-26-35-47-55(51)42-41-52-5)36-24-18-14-16-22-31-45(49)53-39-33-43(27-12-8-3)28-13-9-4/h43-44,47H,6-42H2,1-5H3
InChIKeyDUPRZWZIRREIRK-UHFFFAOYSA-N
MW801.32 g/mol
LogP11.90
Rot. Bonds44

About 3-butylheptyl 8-[3-(2-methoxyethylsulfinylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate

3-butylheptyl 8-[3-(2-methoxyethylsulfinylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate (PubChem CID 176570643) has the molecular formula C46H92N2O6S and a molecular weight of 801.32 g/mol. Its IUPAC name is 3-butylheptyl 8-[3-(2-methoxyethylsulfinylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate.

Molecular Properties

Compound Name3-butylheptyl 8-[3-(2-methoxyethylsulfinylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
PubChem CID176570643
Molecular FormulaC46H92N2O6S
Molecular Weight801.32 g/mol
Exact Mass800.67
IUPAC Name3-butylheptyl 8-[3-(2-methoxyethylsulfinylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNS(=O)CCOC
InChIInChI=1S/C46H92N2O6S/c1-6-10-20-29-44(30-21-11-7-2)34-40-54-46(50)32-23-17-15-19-25-37-48(38-26-35-47-55(51)42-41-52-5)36-24-18-14-16-22-31-45(49)53-39-33-43(27-12-8-3)28-13-9-4/h43-44,47H,6-42H2,1-5H3
InChIKeyDUPRZWZIRREIRK-UHFFFAOYSA-N
XLogP11.90
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.32
LogP ≤ 511.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-butylheptyl 8-[3-(2-methoxyethylsulfinylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate with MolForge

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Related Compounds

3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
CID 167181023
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385
3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 167180905
3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
CID 167181016
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708796
1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708805
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959

Frequently Asked Questions

What is the IUPAC name of 3-butylheptyl 8-[3-(2-methoxyethylsulfinylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate?
The IUPAC name of 3-butylheptyl 8-[3-(2-methoxyethylsulfinylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate (CID 176570643) is 3-butylheptyl 8-[3-(2-methoxyethylsulfinylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate.
What is the SMILES notation for 3-butylheptyl 8-[3-(2-methoxyethylsulfinylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate?
The canonical SMILES for 3-butylheptyl 8-[3-(2-methoxyethylsulfinylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNS(=O)CCOC.
What is the InChIKey of 3-butylheptyl 8-[3-(2-methoxyethylsulfinylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate?
The InChIKey is DUPRZWZIRREIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92N2O6S/c1-6-10-20-29-44(30-21-11-7-2)34-40-54-46(50)32-23-17-15-19-25-37-48(38-26-35-47-55(51)42-41-52-5)36-24-18-14-16-22-31-45(49)53-39-33-43(27-12-8-3)28-13-9-4/h43-44,47H,6-42H2,1-5H3.
What are the key properties of 3-butylheptyl 8-[3-(2-methoxyethylsulfinylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate?
3-butylheptyl 8-[3-(2-methoxyethylsulfinylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate has a molecular weight of 801.32 g/mol, XLogP of 11.90, 44 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylheptyl 8-[3-(2-methoxyethylsulfinylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate is sourced from PubChem (CID 176570643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).