[2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate

C49H82N2O5 — CID 13255327

IUPAC[2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(CO)OC(=O)c2ccc(NCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C49H82N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39-50-45-35-31-43(32-36-45)48(53)55-42-47(41-52)56-49(54)44-33-37-46(38-34-44)51-40-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-38,47,50-52H,3-30,39-42H2,1-2H3
InChIKeyDAHSXICYQJICJM-UHFFFAOYSA-N
MW779.20 g/mol
LogP13.85
Rot. Bonds38

About [2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate

[2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate (PubChem CID 13255327) has the molecular formula C49H82N2O5 and a molecular weight of 779.20 g/mol. Its IUPAC name is [2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate.

Molecular Properties

Compound Name[2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate
PubChem CID13255327
Molecular FormulaC49H82N2O5
Molecular Weight779.20 g/mol
Exact Mass778.62
IUPAC Name[2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(CO)OC(=O)c2ccc(NCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C49H82N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39-50-45-35-31-43(32-36-45)48(53)55-42-47(41-52)56-49(54)44-33-37-46(38-34-44)51-40-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-38,47,50-52H,3-30,39-42H2,1-2H3
InChIKeyDAHSXICYQJICJM-UHFFFAOYSA-N
XLogP13.85
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.20
LogP ≤ 513.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate with MolForge

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Related Compounds

2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019
4-hydroxybutyl 4-(hexadecylamino)benzoate
CID 13019378
2-[4-(hexadecylamino)benzoyl]oxyacetic acid
CID 13020106
(2-amino-2-oxoethyl) 4-(decylamino)benzoate
CID 23457837
(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate
CID 23457810
propan-2-yl 4-(butylamino)benzoate
CID 43228867
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
trimethylsilyl 4-(hexadecylamino)benzoate
CID 91735797
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780
2-ethylhexyl 4-(2-hydroxyethylamino)benzoate
CID 61304667
4-(heptylamino)-N-propan-2-ylbenzamide
CID 60935201
2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 20549410

Frequently Asked Questions

What is the IUPAC name of [2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate?
The IUPAC name of [2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate (CID 13255327) is [2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate.
What is the SMILES notation for [2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate?
The canonical SMILES for [2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate is CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(CO)OC(=O)c2ccc(NCCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of [2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate?
The InChIKey is DAHSXICYQJICJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H82N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39-50-45-35-31-43(32-36-45)48(53)55-42-47(41-52)56-49(54)44-33-37-46(38-34-44)51-40-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-38,47,50-52H,3-30,39-42H2,1-2H3.
What are the key properties of [2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate?
[2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate has a molecular weight of 779.20 g/mol, XLogP of 13.85, 38 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate is sourced from PubChem (CID 13255327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).