Basic information
- CAS
59886-40-7- Standard SMILES
O=C1C(N2CCN(CCO)CC2)=C(N2CC2)C(=O)C(N2CCN(CCO)CC2)=C1N1CC1- InChIKey
QNRHXZMFMLQWAE-UHFFFAOYSA-N- Molecular formula
- C22H34N6O4
- Average molar mass
- 446.5 g/mol
- Monoisotopic mass
- 446.26415359
Names & identifiers
- Preferred name
- 2,5-Bis(aziridin-1-yl)-3,6-bis[4-(2-hydroxyethyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione
- IUPAC
- 2,5-bis(aziridin-1-yl)-3,6-bis[4-(2-hydroxyethyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dione
Names & synonyms
59886-40-7NSC2400262,5-bis(aziridin-1-yl)-3,6-bis[4-(2-hydroxyethyl)piperazin-1-yl]cyclohexa-2,5-diene-1,4-dioneDTXSID70330285NSC-2400262,4-dione, 2,5-bis(1-aziridinyl)-3,6-bis[4-(2-hydroxyethyl)-1-piperazinyl]-
Database identifiers
- CAS
59886-40-7- PubChem CID
- 428565
- DTXSID
DTXSID70330285- Nikkaji
- J1.581.367I
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 93.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 750
Experimental & physicochemical properties
LogP-0.73
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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