Basic information
- CAS
21447-82-5- Standard SMILES
CCCCCCCCCCCCCCCCCOC(=O)c1ccc(C)c(N(CCCl)CCCl)c1- InChIKey
XVQDYVLXIXMLOS-UHFFFAOYSA-N- Molecular formula
- C29H49Cl2NO2
- Average molar mass
- 514.6 g/mol
- Monoisotopic mass
- 513.3140352
Names & identifiers
- Preferred name
- p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, heptadecyl ester
- IUPAC
- heptadecyl 3-[bis(2-chloroethyl)amino]-4-methylbenzoate
- English name
- 3-[Bis(2-chloroethyl)amino]-p-toluic acid heptadecyl ester
- Molecular formula
- C29H49Cl2NO2
- Molecular weight
- 514.61
Names & synonyms
BRN 311196021447-82-53-(Bis(2-chloroethyl)amino)-p-toluic acid, heptadecyl esterp-Toluic acid, 3-(bis(2-chloroethyl)amino)-, heptadecyl esterRefChem:367795heptadecyl 3-[bis(2-chloroethyl)amino]-4-methylbenzoate3-[Bis(2-chloroethyl)amino]-p-toluic acid heptadecyl esterDTXSID609440373-[Bis(2-chloroethyl)amino]-4-methylbenzoic acid heptadecyl esterBenzoic acid, 3-[bis(2-chloroethyl)amino]-4-methyl-, heptadecyl ester
Database identifiers
- CAS
21447-82-5- PubChem CID
- 88909
- DTXSID
DTXSID60944037- Nikkaji
- J48.066E
Properties
Computed structural properties
- XLogP
- 11.7
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 23
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 471
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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