[3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate

C50H84N2O4 — CID 139954987

IUPAC[3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate
SMILESCCCCCCCCN(CCCCCCC)CCC(=O)OCc1cccc(-c2cccc(COC(=O)CCN(CCCCCCC)CCCCCCCC)c2)c1
InChIInChI=1S/C50H84N2O4/c1-5-9-13-17-21-25-37-51(35-23-19-15-11-7-3)39-33-49(53)55-43-45-29-27-31-47(41-45)48-32-28-30-46(42-48)44-56-50(54)34-40-52(36-24-20-16-12-8-4)38-26-22-18-14-10-6-2/h27-32,41-42H,5-26,33-40,43-44H2,1-4H3
InChIKeyJLRMANKMUJMZGD-UHFFFAOYSA-N
MW777.23 g/mol
LogP13.49
Rot. Bonds37

About [3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate

[3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate (PubChem CID 139954987) has the molecular formula C50H84N2O4 and a molecular weight of 777.23 g/mol. Its IUPAC name is [3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate.

Molecular Properties

Compound Name[3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate
PubChem CID139954987
Molecular FormulaC50H84N2O4
Molecular Weight777.23 g/mol
Exact Mass776.64
IUPAC Name[3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate
SMILESCCCCCCCCN(CCCCCCC)CCC(=O)OCc1cccc(-c2cccc(COC(=O)CCN(CCCCCCC)CCCCCCCC)c2)c1
InChIInChI=1S/C50H84N2O4/c1-5-9-13-17-21-25-37-51(35-23-19-15-11-7-3)39-33-49(53)55-43-45-29-27-31-47(41-45)48-32-28-30-46(42-48)44-56-50(54)34-40-52(36-24-20-16-12-8-4)38-26-22-18-14-10-6-2/h27-32,41-42H,5-26,33-40,43-44H2,1-4H3
InChIKeyJLRMANKMUJMZGD-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

[3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate
CID 139954114
[3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate
CID 139955286
[3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate
CID 139955091
[4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate
CID 139955663
5-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954791
5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139955480
[4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate
CID 139955324
[4-[4-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
CID 139955722
5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139955664
N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine
CID 139955843
N-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine
CID 139954217
N-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine
CID 139955896

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate?
The IUPAC name of [3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate (CID 139954987) is [3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate.
What is the SMILES notation for [3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate?
The canonical SMILES for [3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate is CCCCCCCCN(CCCCCCC)CCC(=O)OCc1cccc(-c2cccc(COC(=O)CCN(CCCCCCC)CCCCCCCC)c2)c1.
What is the InChIKey of [3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate?
The InChIKey is JLRMANKMUJMZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H84N2O4/c1-5-9-13-17-21-25-37-51(35-23-19-15-11-7-3)39-33-49(53)55-43-45-29-27-31-47(41-45)48-32-28-30-46(42-48)44-56-50(54)34-40-52(36-24-20-16-12-8-4)38-26-22-18-14-10-6-2/h27-32,41-42H,5-26,33-40,43-44H2,1-4H3.
What are the key properties of [3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate?
[3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate 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 [3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate is sourced from PubChem (CID 139954987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).