[4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate

C48H80N2O4 — CID 139955663

IUPAC[4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate
SMILESCCCCCCCCN(CCCCCC)CCC(=O)OCc1ccc(-c2ccc(COC(=O)CCN(CCCCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C48H80N2O4/c1-5-9-13-17-19-23-37-49(35-21-15-11-7-3)39-33-47(51)53-41-43-25-29-45(30-26-43)46-31-27-44(28-32-46)42-54-48(52)34-40-50(36-22-16-12-8-4)38-24-20-18-14-10-6-2/h25-32H,5-24,33-42H2,1-4H3
InChIKeyWWZLUAUPRYKFRQ-UHFFFAOYSA-N
MW749.18 g/mol
LogP12.71
Rot. Bonds35

About [4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate

[4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate (PubChem CID 139955663) has the molecular formula C48H80N2O4 and a molecular weight of 749.18 g/mol. Its IUPAC name is [4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate.

Molecular Properties

Compound Name[4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate
PubChem CID139955663
Molecular FormulaC48H80N2O4
Molecular Weight749.18 g/mol
Exact Mass748.61
IUPAC Name[4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate
SMILESCCCCCCCCN(CCCCCC)CCC(=O)OCc1ccc(-c2ccc(COC(=O)CCN(CCCCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C48H80N2O4/c1-5-9-13-17-19-23-37-49(35-21-15-11-7-3)39-33-47(51)53-41-43-25-29-45(30-26-43)46-31-27-44(28-32-46)42-54-48(52)34-40-50(36-22-16-12-8-4)38-24-20-18-14-10-6-2/h25-32H,5-24,33-42H2,1-4H3
InChIKeyWWZLUAUPRYKFRQ-UHFFFAOYSA-N
XLogP12.71
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.18
LogP ≤ 512.71
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-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate
CID 139955324
[4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate
CID 139954314
[3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate
CID 139954114
[3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate
CID 139954987
ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 11406516
[2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate
CID 139955378
benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate
CID 134252022
(4-propylphenyl)methyl decanoate
CID 23119708
[3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate
CID 139955286
N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine
CID 139955102
4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate
CID 177012810

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate?
The IUPAC name of [4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate (CID 139955663) is [4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate.
What is the SMILES notation for [4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate?
The canonical SMILES for [4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate is CCCCCCCCN(CCCCCC)CCC(=O)OCc1ccc(-c2ccc(COC(=O)CCN(CCCCCC)CCCCCCCC)cc2)cc1.
What is the InChIKey of [4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate?
The InChIKey is WWZLUAUPRYKFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H80N2O4/c1-5-9-13-17-19-23-37-49(35-21-15-11-7-3)39-33-47(51)53-41-43-25-29-45(30-26-43)46-31-27-44(28-32-46)42-54-48(52)34-40-50(36-22-16-12-8-4)38-24-20-18-14-10-6-2/h25-32H,5-24,33-42H2,1-4H3.
What are the key properties of [4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate?
[4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate has a molecular weight of 749.18 g/mol, XLogP of 12.71, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate is sourced from PubChem (CID 139955663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).