Basic information
- CAS
769099-98-1- Standard SMILES
C[N+](C)(CCNc1ccc(NCC[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O)Cc1ccc([N+](=O)[O-])cc1- InChIKey
GNWRWPOFZCATNN-UHFFFAOYSA-P- Molecular formula
- C36H40N6O6+2
- Average molar mass
- 652.7 g/mol
- Monoisotopic mass
- 652.30093302
Names & identifiers
- Preferred name
- 1,4-Bis((2-((4-(hydroxy(oxido)amino)benzyl)(dimethyl)-lambda~5~-azanyl)ethyl)amino)anthra-9,10-quinone hydrochloride
- IUPAC
- 2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium
Names & synonyms
NSC683248SCHEMBL7047386CHEMBL2010127DTXSID0011042911,4-Bis((2-((4-(hydroxy(oxido)amino)benzyl)(dimethyl)-lambda~5~-azanyl)ethyl)amino)anthra-9,10-quinone hydrochloride769099-98-1NCI60_0298022-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]ammonio]ethylamino]-9,10-dioxo-1-anthryl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]ammoniumBenzenemethanaminium, N,Na(2)-[(9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)bis(imino-2,1-ethanediyl)]bis[N,N-dimethyl-4-nitro-
Database identifiers
- CAS
769099-98-1- PubChem CID
- 438896
- DTXSID
DTXSID001104291- ChEMBL
CHEMBL2010127
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 12
- Heavy atoms
- 48
- Formal charge
- 2
- Complexity
- 1,050
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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