XB 596
Basic information
- CAS
153217-83-5- Standard SMILES
CS(=O)(=O)O.O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCCCNCCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O- InChIKey
RASVFEKZOSGUBR-UHFFFAOYSA-N- Molecular formula
- C32H29N5O11S
- Average molar mass
- 691.7 g/mol
- Monoisotopic mass
- 691.15842793
Overview
structure given in first source
Names & identifiers
- Preferred name
- XB 596
- IUPAC
- methanesulfonic acid;5-nitro-2-[4-[3-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butyl]benzo[de]isoquinoline-1,3-dione
- English name
- XB 596
- Molecular formula
- C31H25N5O8.CH4O3S
- Molecular weight
- 691.671
Names & synonyms
XB 596153217-83-5DTXSID20165286XB596XB-596RefChem:195220DTXCID60877771H-Benze(de)isoquinoline-1,3(2H)-dione, 2-(3-((4-(5-nitro-1,3-dioxo-1H-benz(de)isoquinolin-2(3H)-yl)butyl)amino)propyl)-5-nitro-, monomethanesulfonate2-(3-((4-(5-Nitro-1,3-dioxo-1H-benz(de)isoquinolin-2(3H)-yl)butyl)amino)propyl)-5-nitro-1H-benze(de)isoquinoline-1,3(2H)-dione monomethanesulfonate4-(3-(3-Nitronaphthalene-1,8-dicarboximido)propylamino)-1-(3-nitronaphthalene-1,8-dicarboximido)butane hydromethanesulfonateMethanesulfonic acid--5-nitro-2-(3-{[4-(5-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butyl]amino}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione (1/1)
Database identifiers
- CAS
153217-83-5- PubChem CID
- 160372
- DTXSID
DTXSID20165286
Properties
Computed structural properties
- Topological polar surface area
- 241 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 9
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,280
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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