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

C50H84N2O4 — CID 139955722

IUPAC[4-[4-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
SMILESCCCCCCCCN(CCCCCC)CCCC(=O)OCc1ccc(-c2ccc(COC(=O)CCCN(CCCCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C50H84N2O4/c1-5-9-13-17-19-23-39-51(37-21-15-11-7-3)41-25-27-49(53)55-43-45-29-33-47(34-30-45)48-35-31-46(32-36-48)44-56-50(54)28-26-42-52(38-22-16-12-8-4)40-24-20-18-14-10-6-2/h29-36H,5-28,37-44H2,1-4H3
InChIKeyJGDQIIHEECLLRW-UHFFFAOYSA-N
MW777.23 g/mol
LogP13.49
Rot. Bonds37

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

[4-[4-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate (PubChem CID 139955722) has the molecular formula C50H84N2O4 and a molecular weight of 777.23 g/mol. Its IUPAC name is [4-[4-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate.

Molecular Properties

Compound Name[4-[4-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
PubChem CID139955722
Molecular FormulaC50H84N2O4
Molecular Weight777.23 g/mol
Exact Mass776.64
IUPAC Name[4-[4-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
SMILESCCCCCCCCN(CCCCCC)CCCC(=O)OCc1ccc(-c2ccc(COC(=O)CCCN(CCCCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C50H84N2O4/c1-5-9-13-17-19-23-39-51(37-21-15-11-7-3)41-25-27-49(53)55-43-45-29-33-47(34-30-45)48-35-31-46(32-36-48)44-56-50(54)28-26-42-52(38-22-16-12-8-4)40-24-20-18-14-10-6-2/h29-36H,5-28,37-44H2,1-4H3
InChIKeyJGDQIIHEECLLRW-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

[4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate
CID 139955324
[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-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
CID 139955644
[2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate
CID 139954126
(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-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate?
The IUPAC name of [4-[4-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate (CID 139955722) is [4-[4-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate.
What is the SMILES notation for [4-[4-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate?
The canonical SMILES for [4-[4-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate is CCCCCCCCN(CCCCCC)CCCC(=O)OCc1ccc(-c2ccc(COC(=O)CCCN(CCCCCC)CCCCCCCC)cc2)cc1.
What is the InChIKey of [4-[4-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate?
The InChIKey is JGDQIIHEECLLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H84N2O4/c1-5-9-13-17-19-23-39-51(37-21-15-11-7-3)41-25-27-49(53)55-43-45-29-33-47(34-30-45)48-35-31-46(32-36-48)44-56-50(54)28-26-42-52(38-22-16-12-8-4)40-24-20-18-14-10-6-2/h29-36H,5-28,37-44H2,1-4H3.
What are the key properties of [4-[4-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate?
[4-[4-[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 [4-[4-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate is sourced from PubChem (CID 139955722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).