1,3-Benzenedicarboxylic acid, 5-(octadecylamino)-, 1,3-dimethyl ester
Basic information
- CAS
63217-37-8- Standard SMILES
CCCCCCCCCCCCCCCCCCNc1cc(C(=O)OC)cc(C(=O)OC)c1- InChIKey
MSEHBOQBRYAONO-UHFFFAOYSA-N- Molecular formula
- C28H47NO4
- Average molar mass
- 461.7 g/mol
- Monoisotopic mass
- 461.35050898
Names & identifiers
- Preferred name
- 1,3-Benzenedicarboxylic acid, 5-(octadecylamino)-, 1,3-dimethyl ester
- IUPAC
- dimethyl 5-(octadecylamino)benzene-1,3-dicarboxylate
- English name
- Methyl-5-n-octadecylamino-benzene 1,3 dicarbonate
- Molecular formula
- C28H47NO4
- Molecular weight
- 461.68
Names & synonyms
Dimethyl 5-(octadecylamino)-1,3-benzenedicarboxylate1,3-Benzenedicarboxylic acid, 5-(octadecylamino)-, dimethyl ester1,3-Benzenedicarboxylic acid, 5-(octadecylamino)-, 1,3-dimethyl esterRefChem:41294763217-37-8Dimethyl 5-(stearylamino)isophthalatedimethyl 5-(octadecylamino)benzene-1,3-dicarboxylatedimethyl 5-(octadecylamino)isophthalateDTXSID1069794SCHEMBL11307053dimethyl 5-octadecylaminoisophthalateAKOS024435095
Show more names
Methyl-5-n-octadecylamino-benzene 1,3 dicarbonate3-benzenedicarboxylicacid,5-(octadecylamino)-dimethylester5-(Octadecylamino)-1,3-benzenedicarboxylic acid dimethyl ester
Database identifiers
- CAS
63217-37-8- PubChem CID
- 113155
- DTXSID
DTXSID1069794- Nikkaji
- J429.553F
Properties
Computed structural properties
- XLogP
- 10.4
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 22
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 472
Physicochemical properties
- EPA Substance Registry System
- 5 · Dimethyl 5-(stearylamino)isophthalate (63217-37-8)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Benzenedicarboxylic acid, 5-(octadecylamino)-, 1,3-dimethyl ester: INACTIVE
Related reactions
2 records
Compound notes
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