Basic information
- CAS
16868-55-6- Standard SMILES
CCCCCCCCCCCCCCCCN(C(=O)c1ccc2ccccc2c1O)c1cc(C(=O)O)cc(C(=O)O)c1- InChIKey
BDMSVJPUZFZQNO-UHFFFAOYSA-N- Molecular formula
- C35H45NO6
- Average molar mass
- 575.7 g/mol
- Monoisotopic mass
- 575.32468816
Names & identifiers
- Preferred name
- 5-(Hexadecyl((1-hydroxy-2-naphthyl)carbonyl)amino)isophthalic acid
- IUPAC
- 5-[hexadecyl-(1-hydroxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylic acid
- English name
- 5-[hexadecyl[(1-hydroxy-2-naphthyl)carbonyl]amino]isophthalic acid
- Molecular formula
- C35H45NO6
- Molecular weight
- 575.73
Names & synonyms
16868-55-65-(Hexadecyl((1-hydroxy-2-naphthyl)carbonyl)amino)isophthalic acid5-[HEXADECYL[(1-HYDROXY-2-NAPHTHYL)CARBONYL]AMINO]ISOPHTHALIC ACIDBDMSVJPUZFZQNO-UHFFFAOYSA-NEINECS 240-892-05-[hexadecyl-(1-hydroxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylic acidDTXSID80168591NS000255355-(N-Hexadecyl-1-hydroxynaphthalene-2-carboxamido)benzene-1,3-dicarboxylic acid5-[Hexadecyl(1-hydroxy-2-naphthalenylcarbonyl)amino]-1,3-benzenedicarboxylic acid1,3-Benzenedicarboxylic acid, 5-[hexadecyl[(1-hydroxy-2-naphthalenyl)carbonyl]amino]-
Database identifiers
- CAS
16868-55-6- PubChem CID
- 85619
- DTXSID
DTXSID80168591- EC Number
- 240-892-0
- Nikkaji
- J236.876E
Properties
Computed structural properties
- XLogP
- 11.2
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 19
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 795
Physicochemical properties
- Boiling point
- 781.7 · 781.7±60.0 °C(Predicted)
- Density
- 1.17 · 1.170±0.06 g/cm3(Predicted)
- pka
- 3.37 · 3.37±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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