BMX-001Product ingredient for BMX-001 free base
- Name
- BMX-001
- Drug Entry
- BMX-001 free base
- Accession Number
- DBSALT003333
- Structure
Structure for BMX-001 (DBSALT003333)
- Synonyms
- Manganese butoxyethyl pyridyl porphyrin / MANGANESE(5+), ((2,2',2'',2'''-(21H,23H-PORPHINE-5,10,15,20-TETRAYL-.KAPPA.N21,.KAPPA.N22,.KAPPA.N23,.KAPPA.N24)TETRAKIS(1-(2-BUTOXYETHYL)PYRIDINIUMATO))(2-))-, CHLORIDE (1:5), (SP-4-1)-
- UNII
- MIJ02RO47F
- CAS Number
- 1379783-91-1
- Weight
- Average: 1253.55
Monoisotopic: 1250.38126 - Chemical Formula
- C64H76Cl5MnN8O4
- InChI Key
- FVIXMTYHFFAYDY-UHFFFAOYSA-I
- InChI
- InChI=1S/C64H76N8O4.5ClH.Mn/c1-5-9-41-73-45-37-69-33-17-13-21-57(69)61-49-25-27-51(65-49)62(58-22-14-18-34-70(58)38-46-74-42-10-6-2)53-29-31-55(67-53)64(60-24-16-20-36-72(60)40-48-76-44-12-8-4)56-32-30-54(68-56)63(52-28-26-50(61)66-52)59-23-15-19-35-71(59)39-47-75-43-11-7-3;;;;;;/h13-36H,5-12,37-48H2,1-4H3;5*1H;/q+2;;;;;;+3/p-5
- IUPAC Name
- manganese(3+) 2,7,12,17-tetrakis[1-(2-butoxyethyl)pyridin-1-ium-2-yl]-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide pentachloride
- SMILES
- [Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mn+3].CCCCOCC[N+]1=CC=CC=C1\C1=C2/C=CC(=N2)\C(=C2/[N-]\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C1[N-]2)C1=CC=CC=[N+]1CCOCCCC)C1=CC=CC=[N+]1CCOCCCC)\C1=CC=CC=[N+]1CCOCCCC
- External Links
- ChemSpider
- 52082999
- Predicted Properties
Property Value Source logP -4.6 Chemaxon pKa (Strongest Acidic) 12.12 Chemaxon pKa (Strongest Basic) 3.16 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 104 Å2 Chemaxon Rotatable Bond Count 24 Chemaxon Refractivity 309.4 m3·mol-1 Chemaxon Polarizability 119.73 Å3 Chemaxon Number of Rings 9 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon