Basic information
- CAS
548491-50-5- Standard SMILES
NCCN(CCN)CCCSCC(=O)C1(c2ccc(Cl)c(Cl)c2)CCC1- InChIKey
OLQJWCYRPYGTJI-UHFFFAOYSA-N- Molecular formula
- C19H29Cl2N3OS
- Average molar mass
- 418.4 g/mol
- Monoisotopic mass
- 417.1408391
Names & identifiers
- Preferred name
- Bts-74398
- IUPAC
- 2-[3-[bis(2-aminoethyl)amino]propylsulfanyl]-1-[1-(3,4-dichlorophenyl)cyclobutyl]ethanone
Names & synonyms
BTS-74398UNII-I3W0WCC63AI3W0WCC63A548491-50-5SPD-473BTS 74398RefChem:1217942-[3-[bis(2-aminoethyl)amino]propylsulfanyl]-1-[1-(3,4-dichlorophenyl)cyclobutyl]ethanoneDTXSID8010271302-[3-[bis(2-aminoethyl)amino]propylsulfanyl]-1-[1-(3,4-dichlorophenyl)cyclobutyl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acidQ4836727
Database identifiers
- CAS
548491-50-5- PubChem CID
- 24838024
- DTXSID
DTXSID801027130- UNII
- I3W0WCC63A
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 97.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 12
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 431
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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