Molecule ID: 124693

IUPAC Name: 2,5-bis(aziridin-1-yl)-3,6-bis(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione

Description: The molecule is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogens at positions 2 and 5 have been replaced by aziridin-1-yl groups while the hydrogens at positions 3 and 6 have been replaced by (2-hydroxyethyl)amino groups. It has a role as an antineoplastic agent and an alkylating agent. It is a member of aziridines, an enamine, a primary alcohol, a secondary amino compound and a member of 1,4-benzoquinones.

SMILES: O=C1C(NCCO)=C(N2CC2)C(=O)C(NCCO)=C1N1CC1

SELFIES: [O][=C][C][Branch1][Branch1][N][C][C][O][=C][Branch1][=Branch1][N][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][Branch1][N][C][C][O][=C][Ring2][Ring1][C][N][C][C][Ring1][Ring1]

InChI: InChI=1S/C14H20N4O4/c19-7-1-15-9-11(17-3-4-17)14(22)10(16-2-8-20)12(13(9)21)18-5-6-18/h15-16,19-20H,1-8H2

Molecular Properties:
- Polar Surface Area: 105.0 Ų
- LogP: -1.5