[2-[2,5-Bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] 4-formylpiperazine-1-carboxylate
Basic information
- CAS
91706-55-7- Standard SMILES
COC(COC(=O)N1CCN(C=O)CC1)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O- InChIKey
OPZPXFXYAFEBOV-UHFFFAOYSA-N- Molecular formula
- C20H26N4O6
- Average molar mass
- 418.4 g/mol
- Monoisotopic mass
- 418.18523456
Names & identifiers
- Preferred name
- [2-[2,5-Bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] 4-formylpiperazine-1-carboxylate
- IUPAC
- [2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] 4-formylpiperazine-1-carboxylate
Names & synonyms
91706-55-7NSC360702[2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] 4-formylpiperazine-1-carboxylateCHEMBL1990721DTXSID20320535NSC-360702NCI60_0032891-Piperazinecarboxylic acid, 2-[2,5-bis(1-aziridinyl)-4-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl]-2-methoxyethyl ester2-[2,5-Bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl 4-formylpiperazine-1-carboxylate
Database identifiers
- CAS
91706-55-7- PubChem CID
- 338440
- DTXSID
DTXSID20320535- ChEMBL
CHEMBL1990721
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 99.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 834
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Compound notes
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