[10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate

C50H84N2O4 — CID 11468402

IUPAC[10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate
SMILESCCCCCCCCCC(CCCCCCCCOC(=O)c1ccccc1N)C(CCCCCCCCC)CCCCCCCCOC(=O)c1ccccc1N
InChIInChI=1S/C50H84N2O4/c1-3-5-7-9-11-17-23-33-43(35-25-19-13-15-21-31-41-55-49(53)45-37-27-29-39-47(45)51)44(34-24-18-12-10-8-6-4-2)36-26-20-14-16-22-32-42-56-50(54)46-38-28-30-40-48(46)52/h27-30,37-40,43-44H,3-26,31-36,41-42,51-52H2,1-2H3
InChIKeyPGDCBCYSUDZGPF-UHFFFAOYSA-N
MW777.23 g/mol
LogP14.84
Rot. Bonds37

About [10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate

[10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate (PubChem CID 11468402) has the molecular formula C50H84N2O4 and a molecular weight of 777.23 g/mol. Its IUPAC name is [10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate.

Molecular Properties

Compound Name[10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate
PubChem CID11468402
Molecular FormulaC50H84N2O4
Molecular Weight777.23 g/mol
Exact Mass776.64
IUPAC Name[10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate
SMILESCCCCCCCCCC(CCCCCCCCOC(=O)c1ccccc1N)C(CCCCCCCCC)CCCCCCCCOC(=O)c1ccccc1N
InChIInChI=1S/C50H84N2O4/c1-3-5-7-9-11-17-23-33-43(35-25-19-13-15-21-31-41-55-49(53)45-37-27-29-39-47(45)51)44(34-24-18-12-10-8-6-4-2)36-26-20-14-16-22-32-42-56-50(54)46-38-28-30-40-48(46)52/h27-30,37-40,43-44H,3-26,31-36,41-42,51-52H2,1-2H3
InChIKeyPGDCBCYSUDZGPF-UHFFFAOYSA-N
XLogP14.84
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.23
LogP ≤ 514.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-aminobenzoate
CID 5095316
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
CID 172705473
CID 172705473
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264

Frequently Asked Questions

What is the IUPAC name of [10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate?
The IUPAC name of [10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate (CID 11468402) is [10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate.
What is the SMILES notation for [10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate?
The canonical SMILES for [10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate is CCCCCCCCCC(CCCCCCCCOC(=O)c1ccccc1N)C(CCCCCCCCC)CCCCCCCCOC(=O)c1ccccc1N.
What is the InChIKey of [10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate?
The InChIKey is PGDCBCYSUDZGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H84N2O4/c1-3-5-7-9-11-17-23-33-43(35-25-19-13-15-21-31-41-55-49(53)45-37-27-29-39-47(45)51)44(34-24-18-12-10-8-6-4-2)36-26-20-14-16-22-32-42-56-50(54)46-38-28-30-40-48(46)52/h27-30,37-40,43-44H,3-26,31-36,41-42,51-52H2,1-2H3.
What are the key properties of [10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate?
[10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate has a molecular weight of 777.23 g/mol, XLogP of 14.84, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate is sourced from PubChem (CID 11468402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).