Basic information
- CAS
21447-83-6- Standard SMILES
CCN(CC)CCOC(=O)c1ccc(C)c(N(CCCl)CCCl)c1.Cl- InChIKey
XCSUFOWHYVRFSD-UHFFFAOYSA-N- Molecular formula
- C18H29Cl3N2O2
- Average molar mass
- 411.8 g/mol
- Monoisotopic mass
- 410.129461
Names & identifiers
- Preferred name
- p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, 2-(diethylamino)ethyl ester, hydrochloride
- IUPAC
- 2-(diethylamino)ethyl 3-[bis(2-chloroethyl)amino]-4-methylbenzoate;hydrochloride
Names & synonyms
p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, 2-(diethylamino)ethyl ester, hydrochlorideDTXSID8017572521447-83-63-(Bis(2-chloroethyl)amino)-p-toluic acid 2-(diethylamino)ethyl ester hydrochlorideBenzoic acid, 3-(bis(2-chloroethyl)amino)-4-methyl-, 2-(diethylamino)ethyl ester, HClRefChem:367793DTXCID50982162-(Diethylamino)ethyl 3-[bis(2-chloroethyl)amino]-4-methylbenzoate--hydrogen chloride (1/1)
Database identifiers
- CAS
21447-83-6- PubChem CID
- 88910
- DTXSID
DTXSID80175725
Properties
Computed structural properties
- Topological polar surface area
- 32.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 12
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 348
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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