2-(2-hexadecylicosanoylamino)benzoic acid

C43H77NO3 — CID 70149182

IUPAC2-(2-hexadecylicosanoylamino)benzoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C43H77NO3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36-39(42(45)44-41-38-34-33-37-40(41)43(46)47)35-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33-34,37-39H,3-32,35-36H2,1-2H3,(H,44,45)(H,46,47)
InChIKeyJBRJLRSXVMOSLZ-UHFFFAOYSA-N
MW656.09 g/mol
LogP14.46
Rot. Bonds35

About 2-(2-hexadecylicosanoylamino)benzoic acid

2-(2-hexadecylicosanoylamino)benzoic acid (PubChem CID 70149182) has the molecular formula C43H77NO3 and a molecular weight of 656.09 g/mol. Its IUPAC name is 2-(2-hexadecylicosanoylamino)benzoic acid.

Molecular Properties

Compound Name2-(2-hexadecylicosanoylamino)benzoic acid
PubChem CID70149182
Molecular FormulaC43H77NO3
Molecular Weight656.09 g/mol
Exact Mass655.59
IUPAC Name2-(2-hexadecylicosanoylamino)benzoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C43H77NO3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36-39(42(45)44-41-38-34-33-37-40(41)43(46)47)35-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33-34,37-39H,3-32,35-36H2,1-2H3,(H,44,45)(H,46,47)
InChIKeyJBRJLRSXVMOSLZ-UHFFFAOYSA-N
XLogP14.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.09
LogP ≤ 514.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(dodecylcarbamoylamino)benzoic acid
CID 150660429
2-(hexacosanoylamino)benzoic acid
CID 123304158
2-(tetradecylamino)benzoic acid
CID 15090293
N-(2-acetylphenyl)-2-propylpentanamide
CID 113329842
methyl 2-(2-ethylhexanoylamino)benzoate
CID 4589929
(2S,7S)-7-ethyl-N-(2-methylphenyl)-2-pentylundecanamide
CID 92692901
decane;phthalic acid
CID 158763790
2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid
CID 25113731
2-[5-[2-(2-ethylbutanoylamino)phenyl]pentyl]benzoic acid
CID 68688439
2-(octadec-9-enoylamino)benzoic acid
CID 54292093
2-heptyl-1-N',5-N'-bis(2-hydroxybenzoyl)pentanedihydrazide
CID 101305980
2-(octadec-9-enylamino)benzoic acid
CID 54408716

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexadecylicosanoylamino)benzoic acid?
The IUPAC name of 2-(2-hexadecylicosanoylamino)benzoic acid (CID 70149182) is 2-(2-hexadecylicosanoylamino)benzoic acid.
What is the SMILES notation for 2-(2-hexadecylicosanoylamino)benzoic acid?
The canonical SMILES for 2-(2-hexadecylicosanoylamino)benzoic acid is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-hexadecylicosanoylamino)benzoic acid?
The InChIKey is JBRJLRSXVMOSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H77NO3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36-39(42(45)44-41-38-34-33-37-40(41)43(46)47)35-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33-34,37-39H,3-32,35-36H2,1-2H3,(H,44,45)(H,46,47).
What are the key properties of 2-(2-hexadecylicosanoylamino)benzoic acid?
2-(2-hexadecylicosanoylamino)benzoic acid has a molecular weight of 656.09 g/mol, XLogP of 14.46, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexadecylicosanoylamino)benzoic acid is sourced from PubChem (CID 70149182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).