4-[4-[Bis(2-chloroethyl)amino]phenyl]-2-(2-chloroethyl)isoquinolin-1-one
Basic information
- CAS
64345-74-0- Standard SMILES
O=c1c2ccccc2c(-c2ccc(N(CCCl)CCCl)cc2)cn1CCCl- InChIKey
HGKOJCOWVUNRND-UHFFFAOYSA-N- Molecular formula
- C21H21Cl3N2O
- Average molar mass
- 423.8 g/mol
- Monoisotopic mass
- 422.071946
Names & identifiers
- Preferred name
- 4-[4-[Bis(2-chloroethyl)amino]phenyl]-2-(2-chloroethyl)isoquinolin-1-one
- IUPAC
- 4-[4-[bis(2-chloroethyl)amino]phenyl]-2-(2-chloroethyl)isoquinolin-1-one
Names & synonyms
64345-74-0NSC2880454-[4-[bis(2-chloroethyl)amino]phenyl]-2-(2-chloroethyl)isoquinolin-1-oneDTXSID00314750NSC-2880454-{4-[Bis(2-chloroethyl)amino]phenyl}-2-(2-chloroethyl)isoquinolin-1(2H)-one
Database identifiers
- CAS
64345-74-0- PubChem CID
- 324103
- DTXSID
DTXSID00314750
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 23.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 514
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Compound notes
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