decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate

C41H77N3O4 — CID 155720182

IUPACdecan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate
SMILESCCCCCCCCCCCCCCN(CCCCCCCC(=O)OC(CCCC)CCCCC)CCCNc1c(NCC)c(=O)c1=O
InChIInChI=1S/C41H77N3O4/c1-5-9-12-13-14-15-16-17-18-19-22-26-33-44(35-28-32-43-39-38(42-8-4)40(46)41(39)47)34-27-23-20-21-25-31-37(45)48-36(29-11-7-3)30-24-10-6-2/h36,42-43H,5-35H2,1-4H3
InChIKeySDTUXOLIIWXXTM-UHFFFAOYSA-N
MW676.08 g/mol
LogP10.54
Rot. Bonds36

About decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate

decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate (PubChem CID 155720182) has the molecular formula C41H77N3O4 and a molecular weight of 676.08 g/mol. Its IUPAC name is decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate.

Molecular Properties

Compound Namedecan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate
PubChem CID155720182
Molecular FormulaC41H77N3O4
Molecular Weight676.08 g/mol
Exact Mass675.59
IUPAC Namedecan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate
SMILESCCCCCCCCCCCCCCN(CCCCCCCC(=O)OC(CCCC)CCCCC)CCCNc1c(NCC)c(=O)c1=O
InChIInChI=1S/C41H77N3O4/c1-5-9-12-13-14-15-16-17-18-19-22-26-33-44(35-28-32-43-39-38(42-8-4)40(46)41(39)47)34-27-23-20-21-25-31-37(45)48-36(29-11-7-3)30-24-10-6-2/h36,42-43H,5-35H2,1-4H3
InChIKeySDTUXOLIIWXXTM-UHFFFAOYSA-N
XLogP10.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.08
LogP ≤ 510.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

nonyl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 139376725
heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 129232925
7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate
CID 135329693
2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 167418964
nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 167389145
heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 170755089
heptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 172537194
dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate
CID 171795852
8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]amino]octanoic acid
CID 174317242
nonyl 8-[3-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 139376724
dodecan-4-yl formate;propane;tridecan-5-yl 8-[3-[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]propyl-octylamino]octanoate
CID 170755232
undecan-3-yl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate
CID 146447838

Frequently Asked Questions

What is the IUPAC name of decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate?
The IUPAC name of decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate (CID 155720182) is decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate.
What is the SMILES notation for decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate?
The canonical SMILES for decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate is CCCCCCCCCCCCCCN(CCCCCCCC(=O)OC(CCCC)CCCCC)CCCNc1c(NCC)c(=O)c1=O.
What is the InChIKey of decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate?
The InChIKey is SDTUXOLIIWXXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H77N3O4/c1-5-9-12-13-14-15-16-17-18-19-22-26-33-44(35-28-32-43-39-38(42-8-4)40(46)41(39)47)34-27-23-20-21-25-31-37(45)48-36(29-11-7-3)30-24-10-6-2/h36,42-43H,5-35H2,1-4H3.
What are the key properties of decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate?
decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate has a molecular weight of 676.08 g/mol, XLogP of 10.54, 36 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate is sourced from PubChem (CID 155720182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).