[3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate

C42H68N2O4 — CID 139954114

IUPAC[3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate
SMILESCCCCCCN(CCCCC)CCC(=O)OCc1cccc(-c2cccc(COC(=O)CCN(CCCCC)CCCCCC)c2)c1
InChIInChI=1S/C42H68N2O4/c1-5-9-13-17-29-43(27-15-11-7-3)31-25-41(45)47-35-37-21-19-23-39(33-37)40-24-20-22-38(34-40)36-48-42(46)26-32-44(28-16-12-8-4)30-18-14-10-6-2/h19-24,33-34H,5-18,25-32,35-36H2,1-4H3
InChIKeyRQZGFZYVVNAFJE-UHFFFAOYSA-N
MW665.02 g/mol
LogP10.37
Rot. Bonds29

About [3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate

[3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate (PubChem CID 139954114) has the molecular formula C42H68N2O4 and a molecular weight of 665.02 g/mol. Its IUPAC name is [3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate.

Molecular Properties

Compound Name[3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate
PubChem CID139954114
Molecular FormulaC42H68N2O4
Molecular Weight665.02 g/mol
Exact Mass664.52
IUPAC Name[3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate
SMILESCCCCCCN(CCCCC)CCC(=O)OCc1cccc(-c2cccc(COC(=O)CCN(CCCCC)CCCCCC)c2)c1
InChIInChI=1S/C42H68N2O4/c1-5-9-13-17-29-43(27-15-11-7-3)31-25-41(45)47-35-37-21-19-23-39(33-37)40-24-20-22-38(34-40)36-48-42(46)26-32-44(28-16-12-8-4)30-18-14-10-6-2/h19-24,33-34H,5-18,25-32,35-36H2,1-4H3
InChIKeyRQZGFZYVVNAFJE-UHFFFAOYSA-N
XLogP10.37
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.02
LogP ≤ 510.37
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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Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate?
The IUPAC name of [3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate (CID 139954114) is [3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate.
What is the SMILES notation for [3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate?
The canonical SMILES for [3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate is CCCCCCN(CCCCC)CCC(=O)OCc1cccc(-c2cccc(COC(=O)CCN(CCCCC)CCCCCC)c2)c1.
What is the InChIKey of [3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate?
The InChIKey is RQZGFZYVVNAFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N2O4/c1-5-9-13-17-29-43(27-15-11-7-3)31-25-41(45)47-35-37-21-19-23-39(33-37)40-24-20-22-38(34-40)36-48-42(46)26-32-44(28-16-12-8-4)30-18-14-10-6-2/h19-24,33-34H,5-18,25-32,35-36H2,1-4H3.
What are the key properties of [3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate?
[3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate has a molecular weight of 665.02 g/mol, XLogP of 10.37, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate is sourced from PubChem (CID 139954114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).