nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate

C45H91NO5 — CID 134560984

IUPACnonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCO)CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H91NO5/c1-4-7-10-13-16-25-32-42-50-44(48)36-28-21-17-23-30-38-46(40-33-41-47)39-31-24-18-22-29-37-45(49)51-43(34-26-19-14-11-8-5-2)35-27-20-15-12-9-6-3/h43,45,47,49H,4-42H2,1-3H3
InChIKeyVACBPLNMQXFVCB-UHFFFAOYSA-N
MW726.22 g/mol
LogP12.85
Rot. Bonds43

About nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate

nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate (PubChem CID 134560984) has the molecular formula C45H91NO5 and a molecular weight of 726.22 g/mol. Its IUPAC name is nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate
PubChem CID134560984
Molecular FormulaC45H91NO5
Molecular Weight726.22 g/mol
Exact Mass725.69
IUPAC Namenonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCO)CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H91NO5/c1-4-7-10-13-16-25-32-42-50-44(48)36-28-21-17-23-30-38-46(40-33-41-47)39-31-24-18-22-29-37-45(49)51-43(34-26-19-14-11-8-5-2)35-27-20-15-12-9-6-3/h43,45,47,49H,4-42H2,1-3H3
InChIKeyVACBPLNMQXFVCB-UHFFFAOYSA-N
XLogP12.85
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.22
LogP ≤ 512.85
H-Bond Donors ≤ 52
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'}

Analyze nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate with MolForge

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Related Compounds

nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate
CID 138492393
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
nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate
CID 139376650
heptadecan-9-yl 8-[3-hydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate;methane
CID 159917887
nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate
CID 174363755
nonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate
CID 142497734
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
1-heptadecan-9-yloxy-8-[3-hydroxypropyl(nonyl)amino]octan-1-ol
CID 139478611
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate
CID 156561381

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate?
The IUPAC name of nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate (CID 134560984) is nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate?
The canonical SMILES for nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCO)CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate?
The InChIKey is VACBPLNMQXFVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H91NO5/c1-4-7-10-13-16-25-32-42-50-44(48)36-28-21-17-23-30-38-46(40-33-41-47)39-31-24-18-22-29-37-45(49)51-43(34-26-19-14-11-8-5-2)35-27-20-15-12-9-6-3/h43,45,47,49H,4-42H2,1-3H3.
What are the key properties of nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate?
nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate has a molecular weight of 726.22 g/mol, XLogP of 12.85, 43 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate is sourced from PubChem (CID 134560984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).