4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate

C50H96N2O4 — CID 123963834

IUPAC4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate
SMILESCCCCCC(C=CCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCC=CC(CCCCC)CCCCC)CCCCN(C)C)CCCCC
InChIInChI=1S/C50H96N2O4/c1-7-11-21-33-47(34-22-12-8-2)37-31-45-55-49(53)39-25-17-15-19-27-42-52(44-30-29-41-51(5)6)43-28-20-16-18-26-40-50(54)56-46-32-38-48(35-23-13-9-3)36-24-14-10-4/h31-32,37-38,47-48H,7-30,33-36,39-46H2,1-6H3
InChIKeyRNBUNUOUZIOPSG-UHFFFAOYSA-N
MW789.33 g/mol
LogP14.06
Rot. Bonds43

About 4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate

4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate (PubChem CID 123963834) has the molecular formula C50H96N2O4 and a molecular weight of 789.33 g/mol. Its IUPAC name is 4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate.

Molecular Properties

Compound Name4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate
PubChem CID123963834
Molecular FormulaC50H96N2O4
Molecular Weight789.33 g/mol
Exact Mass788.74
IUPAC Name4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate
SMILESCCCCCC(C=CCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCC=CC(CCCCC)CCCCC)CCCCN(C)C)CCCCC
InChIInChI=1S/C50H96N2O4/c1-7-11-21-33-47(34-22-12-8-2)37-31-45-55-49(53)39-25-17-15-19-27-42-52(44-30-29-41-51(5)6)43-28-20-16-18-26-40-50(54)56-46-32-38-48(35-23-13-9-3)36-24-14-10-4/h31-32,37-38,47-48H,7-30,33-36,39-46H2,1-6H3
InChIKeyRNBUNUOUZIOPSG-UHFFFAOYSA-N
XLogP14.06
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.33
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate
CID 123790873
octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate
CID 167389190
bis[(Z)-5-butylnon-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis(5-butylnonyl) 11-[4-(dimethylamino)butanoyloxy]henicosanedioate;bis[(Z)-4-hexyldec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-5-hexylundec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-5-pentyldec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-4-pentylnon-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 165094923
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001
[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
CID 167102599
[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate
CID 118654376
bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate
CID 58070013

Frequently Asked Questions

What is the IUPAC name of 4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate?
The IUPAC name of 4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate (CID 123963834) is 4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate.
What is the SMILES notation for 4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate?
The canonical SMILES for 4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate is CCCCCC(C=CCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCC=CC(CCCCC)CCCCC)CCCCN(C)C)CCCCC.
What is the InChIKey of 4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate?
The InChIKey is RNBUNUOUZIOPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H96N2O4/c1-7-11-21-33-47(34-22-12-8-2)37-31-45-55-49(53)39-25-17-15-19-27-42-52(44-30-29-41-51(5)6)43-28-20-16-18-26-40-50(54)56-46-32-38-48(35-23-13-9-3)36-24-14-10-4/h31-32,37-38,47-48H,7-30,33-36,39-46H2,1-6H3.
What are the key properties of 4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate?
4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate has a molecular weight of 789.33 g/mol, XLogP of 14.06, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate is sourced from PubChem (CID 123963834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).