nonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C52H90N2O6 — CID 126717392

IUPACnonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C52H90N2O6/c1-4-7-10-13-16-25-34-45-59-49(55)39-28-21-17-23-32-41-53(43-44-54-51(57)47-37-30-31-38-48(47)52(54)58)42-33-24-18-22-29-40-50(56)60-46(35-26-19-14-11-8-5-2)36-27-20-15-12-9-6-3/h30-31,37-38,46H,4-29,32-36,39-45H2,1-3H3
InChIKeyAODRSWBYNVOZGB-UHFFFAOYSA-N
MW839.30 g/mol
LogP13.97
Rot. Bonds42

About nonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

nonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 126717392) has the molecular formula C52H90N2O6 and a molecular weight of 839.30 g/mol. Its IUPAC name is nonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID126717392
Molecular FormulaC52H90N2O6
Molecular Weight839.30 g/mol
Exact Mass838.68
IUPAC Namenonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C52H90N2O6/c1-4-7-10-13-16-25-34-45-59-49(55)39-28-21-17-23-32-41-53(43-44-54-51(57)47-37-30-31-38-48(47)52(54)58)42-33-24-18-22-29-40-50(56)60-46(35-26-19-14-11-8-5-2)36-27-20-15-12-9-6-3/h30-31,37-38,46H,4-29,32-36,39-45H2,1-3H3
InChIKeyAODRSWBYNVOZGB-UHFFFAOYSA-N
XLogP13.97
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.30
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze nonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate with MolForge

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Related Compounds

4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]butan-2-yl tetradecanoate;8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octan-2-yl decanoate;methane;nonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethyl]amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-(4-methylpiperazin-1-yl)ethyl]amino]octanoate
CID 157325180
4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]butan-2-yl tetradecanoate;8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octan-2-yl decanoate;3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]propyl tetradecanoate;nonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethyl]amino]octanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-(4-methylpiperazin-1-yl)ethyl]amino]octanoate
CID 159457100
octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-(3-methyl-2,4-dioxopyrimidin-1-yl)propyl]amino]octanoate
CID 170368569
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of nonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 126717392) is nonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for nonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of nonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is AODRSWBYNVOZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H90N2O6/c1-4-7-10-13-16-25-34-45-59-49(55)39-28-21-17-23-32-41-53(43-44-54-51(57)47-37-30-31-38-48(47)52(54)58)42-33-24-18-22-29-40-50(56)60-46(35-26-19-14-11-8-5-2)36-27-20-15-12-9-6-3/h30-31,37-38,46H,4-29,32-36,39-45H2,1-3H3.
What are the key properties of nonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
nonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 839.30 g/mol, XLogP of 13.97, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 126717392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).