[2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate

C50H84N2O4 — CID 139955644

IUPAC[2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
SMILESCCCCCCCCN(CCCCCC)CCCC(=O)OCc1ccccc1-c1ccccc1COC(=O)CCCN(CCCCCC)CCCCCCCC
InChIInChI=1S/C50H84N2O4/c1-5-9-13-17-19-27-39-51(37-25-15-11-7-3)41-29-35-49(53)55-43-45-31-21-23-33-47(45)48-34-24-22-32-46(48)44-56-50(54)36-30-42-52(38-26-16-12-8-4)40-28-20-18-14-10-6-2/h21-24,31-34H,5-20,25-30,35-44H2,1-4H3
InChIKeyGQTYPXCANMNXBG-UHFFFAOYSA-N
MW777.23 g/mol
LogP13.49
Rot. Bonds37

About [2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate

[2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate (PubChem CID 139955644) has the molecular formula C50H84N2O4 and a molecular weight of 777.23 g/mol. Its IUPAC name is [2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate.

Molecular Properties

Compound Name[2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
PubChem CID139955644
Molecular FormulaC50H84N2O4
Molecular Weight777.23 g/mol
Exact Mass776.64
IUPAC Name[2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
SMILESCCCCCCCCN(CCCCCC)CCCC(=O)OCc1ccccc1-c1ccccc1COC(=O)CCCN(CCCCCC)CCCCCCCC
InChIInChI=1S/C50H84N2O4/c1-5-9-13-17-19-27-39-51(37-25-15-11-7-3)41-29-35-49(53)55-43-45-31-21-23-33-47(45)48-34-24-22-32-46(48)44-56-50(54)36-30-42-52(38-26-16-12-8-4)40-28-20-18-14-10-6-2/h21-24,31-34H,5-20,25-30,35-44H2,1-4H3
InChIKeyGQTYPXCANMNXBG-UHFFFAOYSA-N
XLogP13.49
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.23
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate
CID 139954126
[2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate
CID 139955378
5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954737
5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954382
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
[4-[4-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
CID 139955722
[4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate
CID 139955324
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
[4-[2-(pentanoyloxymethyl)phenyl]phenyl]methyl pentanoate
CID 139921100
5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954384
[4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate
CID 139955663
1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate
CID 91703338

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate?
The IUPAC name of [2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate (CID 139955644) is [2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate.
What is the SMILES notation for [2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate?
The canonical SMILES for [2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate is CCCCCCCCN(CCCCCC)CCCC(=O)OCc1ccccc1-c1ccccc1COC(=O)CCCN(CCCCCC)CCCCCCCC.
What is the InChIKey of [2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate?
The InChIKey is GQTYPXCANMNXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H84N2O4/c1-5-9-13-17-19-27-39-51(37-25-15-11-7-3)41-29-35-49(53)55-43-45-31-21-23-33-47(45)48-34-24-22-32-46(48)44-56-50(54)36-30-42-52(38-26-16-12-8-4)40-28-20-18-14-10-6-2/h21-24,31-34H,5-20,25-30,35-44H2,1-4H3.
What are the key properties of [2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate?
[2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate has a molecular weight of 777.23 g/mol, XLogP of 13.49, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate is sourced from PubChem (CID 139955644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).