6-Nitro-5-[4-(6-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)piperazin-1-yl]-3-oxido-2,1,3-benzoxadiazol-3-ium

HCID 313602

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Basic information

CAS: 61785-83-9
Standard SMILES: O=[N+]([O-])c1cc2no[n+]([O-])c2cc1N1CCN(c2cc3c(cc2[N+](=O)[O-])no[n+]3[O-])CC1
InChIKey: RCFYYDDGRBYBPR-UHFFFAOYSA-N
Molecular formula: C16H12N8O8
Average molar mass: 444.32 g/mol
Monoisotopic mass: 444.07780937

Names & identifiers

Preferred name: 6-Nitro-5-[4-(6-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)piperazin-1-yl]-3-oxido-2,1,3-benzoxadiazol-3-ium
IUPAC: 6-nitro-5-[4-(6-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)piperazin-1-yl]-3-oxido-2,1,3-benzoxadiazol-3-ium

Names & synonyms

61785-83-9NSC2281316-nitro-5-[4-(6-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)piperazin-1-yl]-3-oxido-2,1,3-benzoxadiazol-3-iumDTXSID20310557NSC-2281316,6'-(Piperazine-1,4-diyl)bis(5-nitro-1-oxo-2,1lambda~5~,3-benzoxadiazole)

Database identifiers

CAS: 61785-83-9
PubChem CID: 313602
DTXSID: DTXSID20310557

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 201 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 12
Rotatable bonds: 2
Heavy atoms: 32
Formal charge: 0
Complexity: 670

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