5,8-Quinazolinedione, 4,4'-(1,7-heptanediyldiiminobis(6,7-bis(1-aziridinyl)-

HCID 147490

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Basic information

CAS: 120075-44-7
Standard SMILES: O=C1C(N2CC2)=C(N2CC2)C(=O)c2c(NCCCCCCCNc3ncnc4c3C(=O)C(N3CC3)=C(N3CC3)C4=O)ncnc21
InChIKey: NCTHHJRIJGFPTG-UHFFFAOYSA-N
Molecular formula: C31H34N10O4
Average molar mass: 610.7 g/mol
Monoisotopic mass: 610.2764496

Names & identifiers

Preferred name: 5,8-Quinazolinedione, 4,4'-(1,7-heptanediyldiiminobis(6,7-bis(1-aziridinyl)-
IUPAC: 6,7-bis(aziridin-1-yl)-4-[7-[[6,7-bis(aziridin-1-yl)-5,8-dioxoquinazolin-4-yl]amino]heptylamino]quinazoline-5,8-dione

Names & synonyms

5,8-Quinazolinedione, 4,4'-(1,7-heptanediyldiiminobis(6,7-bis(1-aziridinyl)-120075-44-7BRN 5699426R544,4'-(1,7-Diaminoheptamethylene)bis(6,7-bis(1-aziridinyl)-5,8-quinazolinedione)DTXSID601526704,4'-[Heptane-1,7-diylbis(azanediyl)]bis[6,7-bis(aziridin-1-yl)quinazoline-5,8-dione]

Database identifiers

CAS: 120075-44-7
PubChem CID: 147490
DTXSID: DTXSID60152670

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 156 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 14
Rotatable bonds: 14
Heavy atoms: 45
Formal charge: 0
Complexity: 1,220

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