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

C47H95N3O5 — CID 139376650

IUPACnonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=O)NC
InChIInChI=1S/C47H95N3O5/c1-5-8-11-14-17-26-33-43-54-45(51)37-29-22-18-24-31-40-50(42-34-39-49-47(53)48-4)41-32-25-19-23-30-38-46(52)55-44(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h44,46,52H,5-43H2,1-4H3,(H2,48,49,53)
InChIKeyKOQLPXSRMCPXEO-UHFFFAOYSA-N
MW782.29 g/mol
LogP12.79
Rot. Bonds44

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

nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate (PubChem CID 139376650) has the molecular formula C47H95N3O5 and a molecular weight of 782.29 g/mol. Its IUPAC name is nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate
PubChem CID139376650
Molecular FormulaC47H95N3O5
Molecular Weight782.29 g/mol
Exact Mass781.73
IUPAC Namenonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=O)NC
InChIInChI=1S/C47H95N3O5/c1-5-8-11-14-17-26-33-43-54-45(51)37-29-22-18-24-31-40-50(42-34-39-49-47(53)48-4)41-32-25-19-23-30-38-46(52)55-44(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h44,46,52H,5-43H2,1-4H3,(H2,48,49,53)
InChIKeyKOQLPXSRMCPXEO-UHFFFAOYSA-N
XLogP12.79
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.29
LogP ≤ 512.79
H-Bond Donors ≤ 53
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-(methylcarbamoylamino)propyl]amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate
CID 134560984
octyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate
CID 155720176
nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate
CID 138492393
heptadecan-9-yl 8-[[2-hydroxy-8-(methylcarbamoylamino)octyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 171623652
nonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate
CID 142497734
nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate
CID 156561381
nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[5-methylimino-5-(sulfamoylamino)pentyl]amino]octanoate
CID 167036830
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate
CID 162259927
nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 175629643
7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate
CID 139581689
7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl]amino]heptyl decanoate
CID 150629095
nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate
CID 155782396

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate?
The IUPAC name of nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate (CID 139376650) is nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate.
What is the SMILES notation for nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate?
The canonical SMILES for nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=O)NC.
What is the InChIKey of nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate?
The InChIKey is KOQLPXSRMCPXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H95N3O5/c1-5-8-11-14-17-26-33-43-54-45(51)37-29-22-18-24-31-40-50(42-34-39-49-47(53)48-4)41-32-25-19-23-30-38-46(52)55-44(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h44,46,52H,5-43H2,1-4H3,(H2,48,49,53).
What are the key properties of nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate?
nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate has a molecular weight of 782.29 g/mol, XLogP of 12.79, 44 rotatable bonds, 3 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-(methylcarbamoylamino)propyl]amino]octanoate is sourced from PubChem (CID 139376650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).