nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate

C57H116N2O4 — CID 156561381

IUPACnonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(O)OCCCCCCCCC)CCCCCN(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C57H116N2O4/c1-5-9-13-17-21-29-38-48-58(49-39-30-22-18-14-10-6-2)52-42-35-43-53-59(50-40-31-25-27-36-46-56(60)62-54-44-33-23-19-15-11-7-3)51-41-32-26-28-37-47-57(61)63-55-45-34-24-20-16-12-8-4/h56,60H,5-55H2,1-4H3
InChIKeyNKZZNWRRBVVTRI-UHFFFAOYSA-N
MW893.56 g/mol
LogP17.32
Rot. Bonds55

About nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate

nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate (PubChem CID 156561381) has the molecular formula C57H116N2O4 and a molecular weight of 893.56 g/mol. Its IUPAC name is nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate
PubChem CID156561381
Molecular FormulaC57H116N2O4
Molecular Weight893.56 g/mol
Exact Mass892.89
IUPAC Namenonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(O)OCCCCCCCCC)CCCCCN(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C57H116N2O4/c1-5-9-13-17-21-29-38-48-58(49-39-30-22-18-14-10-6-2)52-42-35-43-53-59(50-40-31-25-27-36-46-56(60)62-54-44-33-23-19-15-11-7-3)51-41-32-26-28-37-47-57(61)63-55-45-34-24-20-16-12-8-4/h56,60H,5-55H2,1-4H3
InChIKeyNKZZNWRRBVVTRI-UHFFFAOYSA-N
XLogP17.32
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds55
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.56
LogP ≤ 517.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

undecyl 6-[5-(4-hexyl-1-hydroxydecoxy)pentyl-(3-hydroxypropyl)amino]hexanoate
CID 178081068
nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate
CID 134560984
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate
CID 146464257
9-[2-hydroxyethyl-(8-hydroxy-8-nonoxyoctyl)amino]nonan-2-one
CID 171538856
nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate
CID 138492393
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
nonyl 8-[2-acetyloxyethyl(7,7-dioctoxyheptyl)amino]octanoate;nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate
CID 163941873
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 168894562
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate?
The IUPAC name of nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate (CID 156561381) is nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate?
The canonical SMILES for nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(O)OCCCCCCCCC)CCCCCN(CCCCCCCCC)CCCCCCCCC.
What is the InChIKey of nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate?
The InChIKey is NKZZNWRRBVVTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H116N2O4/c1-5-9-13-17-21-29-38-48-58(49-39-30-22-18-14-10-6-2)52-42-35-43-53-59(50-40-31-25-27-36-46-56(60)62-54-44-33-23-19-15-11-7-3)51-41-32-26-28-37-47-57(61)63-55-45-34-24-20-16-12-8-4/h56,60H,5-55H2,1-4H3.
What are the key properties of nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate?
nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate has a molecular weight of 893.56 g/mol, XLogP of 17.32, 55 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate is sourced from PubChem (CID 156561381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).