nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate

C49H98N2O5 — CID 155782396

IUPACnonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCCOCOC(CCCCCCCC)CCCCCCCC)CCCNC(=O)CC
InChIInChI=1S/C49H98N2O5/c1-5-9-12-15-19-28-35-45-55-49(53)39-31-24-21-26-33-42-51(43-36-40-50-48(52)8-4)41-32-25-18-20-27-34-44-54-46-56-47(37-29-22-16-13-10-6-2)38-30-23-17-14-11-7-3/h47H,5-46H2,1-4H3,(H,50,52)
InChIKeyJLUVLSQQWGCYKT-UHFFFAOYSA-N
MW795.33 g/mol
LogP14.04
Rot. Bonds47

About nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate

nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate (PubChem CID 155782396) has the molecular formula C49H98N2O5 and a molecular weight of 795.33 g/mol. Its IUPAC name is nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate
PubChem CID155782396
Molecular FormulaC49H98N2O5
Molecular Weight795.33 g/mol
Exact Mass794.75
IUPAC Namenonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCCOCOC(CCCCCCCC)CCCCCCCC)CCCNC(=O)CC
InChIInChI=1S/C49H98N2O5/c1-5-9-12-15-19-28-35-45-55-49(53)39-31-24-21-26-33-42-51(43-36-40-50-48(52)8-4)41-32-25-18-20-27-34-44-54-46-56-47(37-29-22-16-13-10-6-2)38-30-23-17-14-11-7-3/h47H,5-46H2,1-4H3,(H,50,52)
InChIKeyJLUVLSQQWGCYKT-UHFFFAOYSA-N
XLogP14.04
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.33
LogP ≤ 514.04
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'}

Analyze nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate with MolForge

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Related Compounds

molecular hydrogen;nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(3-methoxypropanoylamino)propyl]amino]octanoate
CID 155599590
azane;nonyl 8-[3-[[(Z)-2-amino-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]propyl-[8-(heptadecan-9-yloxymethoxy)octyl]amino]octanoate
CID 155782461
nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate
CID 139376650
8-(heptadecan-9-yloxymethoxy)octyl-dimethyl-(8-nonoxy-8-oxooctyl)azanium
CID 170756727
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
nonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 126697625
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
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate?
The IUPAC name of nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate (CID 155782396) is nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate.
What is the SMILES notation for nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate?
The canonical SMILES for nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCCOCOC(CCCCCCCC)CCCCCCCC)CCCNC(=O)CC.
What is the InChIKey of nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate?
The InChIKey is JLUVLSQQWGCYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H98N2O5/c1-5-9-12-15-19-28-35-45-55-49(53)39-31-24-21-26-33-42-51(43-36-40-50-48(52)8-4)41-32-25-18-20-27-34-44-54-46-56-47(37-29-22-16-13-10-6-2)38-30-23-17-14-11-7-3/h47H,5-46H2,1-4H3,(H,50,52).
What are the key properties of nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate?
nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate has a molecular weight of 795.33 g/mol, XLogP of 14.04, 47 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate is sourced from PubChem (CID 155782396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).