[4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate

C54H92N2O4 — CID 139955324

IUPAC[4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate
SMILESCCCCCCCCN(CCCCCCCC)CCCC(=O)OCc1ccc(-c2ccc(COC(=O)CCCN(CCCCCCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C54H92N2O4/c1-5-9-13-17-21-25-41-55(42-26-22-18-14-10-6-2)45-29-31-53(57)59-47-49-33-37-51(38-34-49)52-39-35-50(36-40-52)48-60-54(58)32-30-46-56(43-27-23-19-15-11-7-3)44-28-24-20-16-12-8-4/h33-40H,5-32,41-48H2,1-4H3
InChIKeyBHVJVCJRFRETKY-UHFFFAOYSA-N
MW833.34 g/mol
LogP15.05
Rot. Bonds41

About [4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate

[4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate (PubChem CID 139955324) has the molecular formula C54H92N2O4 and a molecular weight of 833.34 g/mol. Its IUPAC name is [4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate.

Molecular Properties

Compound Name[4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate
PubChem CID139955324
Molecular FormulaC54H92N2O4
Molecular Weight833.34 g/mol
Exact Mass832.71
IUPAC Name[4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate
SMILESCCCCCCCCN(CCCCCCCC)CCCC(=O)OCc1ccc(-c2ccc(COC(=O)CCCN(CCCCCCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C54H92N2O4/c1-5-9-13-17-21-25-41-55(42-26-22-18-14-10-6-2)45-29-31-53(57)59-47-49-33-37-51(38-34-49)52-39-35-50(36-40-52)48-60-54(58)32-30-46-56(43-27-23-19-15-11-7-3)44-28-24-20-16-12-8-4/h33-40H,5-32,41-48H2,1-4H3
InChIKeyBHVJVCJRFRETKY-UHFFFAOYSA-N
XLogP15.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.34
LogP ≤ 515.05
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

[4-[4-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
CID 139955722
[4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate
CID 139955663
[4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate
CID 139954314
[3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate
CID 139954987
[3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate
CID 139954114
[2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate
CID 139954126
[2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
CID 139955644
(4-propylphenyl)methyl decanoate
CID 23119708
benzyl heptadecanoate
CID 522569
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate?
The IUPAC name of [4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate (CID 139955324) is [4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate.
What is the SMILES notation for [4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate?
The canonical SMILES for [4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate is CCCCCCCCN(CCCCCCCC)CCCC(=O)OCc1ccc(-c2ccc(COC(=O)CCCN(CCCCCCCC)CCCCCCCC)cc2)cc1.
What is the InChIKey of [4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate?
The InChIKey is BHVJVCJRFRETKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H92N2O4/c1-5-9-13-17-21-25-41-55(42-26-22-18-14-10-6-2)45-29-31-53(57)59-47-49-33-37-51(38-34-49)52-39-35-50(36-40-52)48-60-54(58)32-30-46-56(43-27-23-19-15-11-7-3)44-28-24-20-16-12-8-4/h33-40H,5-32,41-48H2,1-4H3.
What are the key properties of [4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate?
[4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate has a molecular weight of 833.34 g/mol, XLogP of 15.05, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate is sourced from PubChem (CID 139955324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).