octyl 8-[3-[acetyl(methoxy)amino]propyl-(8-oxo-8-tridecan-6-yloxyoctyl)amino]octanoate

C43H84N2O6 — CID 155720187

IUPACoctyl 8-[3-[acetyl(methoxy)amino]propyl-(8-oxo-8-tridecan-6-yloxyoctyl)amino]octanoate
SMILESCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCC)CCCCCCC)CCCN(OC)C(C)=O
InChIInChI=1S/C43H84N2O6/c1-6-9-12-14-22-29-39-50-42(47)33-25-18-15-20-27-35-44(37-30-38-45(49-5)40(4)46)36-28-21-16-19-26-34-43(48)51-41(31-23-11-8-3)32-24-17-13-10-7-2/h41H,6-39H2,1-5H3
InChIKeyPMKCMQACCFWSAU-UHFFFAOYSA-N
MW725.15 g/mol
LogP11.53
Rot. Bonds39

About octyl 8-[3-[acetyl(methoxy)amino]propyl-(8-oxo-8-tridecan-6-yloxyoctyl)amino]octanoate

octyl 8-[3-[acetyl(methoxy)amino]propyl-(8-oxo-8-tridecan-6-yloxyoctyl)amino]octanoate (PubChem CID 155720187) has the molecular formula C43H84N2O6 and a molecular weight of 725.15 g/mol. Its IUPAC name is octyl 8-[3-[acetyl(methoxy)amino]propyl-(8-oxo-8-tridecan-6-yloxyoctyl)amino]octanoate.

Molecular Properties

Compound Nameoctyl 8-[3-[acetyl(methoxy)amino]propyl-(8-oxo-8-tridecan-6-yloxyoctyl)amino]octanoate
PubChem CID155720187
Molecular FormulaC43H84N2O6
Molecular Weight725.15 g/mol
Exact Mass724.63
IUPAC Nameoctyl 8-[3-[acetyl(methoxy)amino]propyl-(8-oxo-8-tridecan-6-yloxyoctyl)amino]octanoate
SMILESCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCC)CCCCCCC)CCCN(OC)C(C)=O
InChIInChI=1S/C43H84N2O6/c1-6-9-12-14-22-29-39-50-42(47)33-25-18-15-20-27-35-44(37-30-38-45(49-5)40(4)46)36-28-21-16-19-26-34-43(48)51-41(31-23-11-8-3)32-24-17-13-10-7-2/h41H,6-39H2,1-5H3
InChIKeyPMKCMQACCFWSAU-UHFFFAOYSA-N
XLogP11.53
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.15
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

nonyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 126717583
heptyl 8-[3-[acetyl(methyl)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate
CID 167418943
heptyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate
CID 167418896
nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate
CID 171765069
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074

Frequently Asked Questions

What is the IUPAC name of octyl 8-[3-[acetyl(methoxy)amino]propyl-(8-oxo-8-tridecan-6-yloxyoctyl)amino]octanoate?
The IUPAC name of octyl 8-[3-[acetyl(methoxy)amino]propyl-(8-oxo-8-tridecan-6-yloxyoctyl)amino]octanoate (CID 155720187) is octyl 8-[3-[acetyl(methoxy)amino]propyl-(8-oxo-8-tridecan-6-yloxyoctyl)amino]octanoate.
What is the SMILES notation for octyl 8-[3-[acetyl(methoxy)amino]propyl-(8-oxo-8-tridecan-6-yloxyoctyl)amino]octanoate?
The canonical SMILES for octyl 8-[3-[acetyl(methoxy)amino]propyl-(8-oxo-8-tridecan-6-yloxyoctyl)amino]octanoate is CCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCC)CCCCCCC)CCCN(OC)C(C)=O.
What is the InChIKey of octyl 8-[3-[acetyl(methoxy)amino]propyl-(8-oxo-8-tridecan-6-yloxyoctyl)amino]octanoate?
The InChIKey is PMKCMQACCFWSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H84N2O6/c1-6-9-12-14-22-29-39-50-42(47)33-25-18-15-20-27-35-44(37-30-38-45(49-5)40(4)46)36-28-21-16-19-26-34-43(48)51-41(31-23-11-8-3)32-24-17-13-10-7-2/h41H,6-39H2,1-5H3.
What are the key properties of octyl 8-[3-[acetyl(methoxy)amino]propyl-(8-oxo-8-tridecan-6-yloxyoctyl)amino]octanoate?
octyl 8-[3-[acetyl(methoxy)amino]propyl-(8-oxo-8-tridecan-6-yloxyoctyl)amino]octanoate has a molecular weight of 725.15 g/mol, XLogP of 11.53, 39 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 8-[3-[acetyl(methoxy)amino]propyl-(8-oxo-8-tridecan-6-yloxyoctyl)amino]octanoate is sourced from PubChem (CID 155720187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).