Abiadin
Basic information
- CAS
76157-57-8- Standard SMILES
CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1.CN(C)CCOC(C)(c1ccccc1)c1ccccn1.CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl.O=C(O)CCC(=O)O.O=S(=O)(O)O- InChIKey
QIQSPBXYROQUID-UHFFFAOYSA-N- Molecular formula
- C57H85Br2ClN6O15S
- Average molar mass
- 1,321.6 g/mol
- Monoisotopic mass
- 1,318.38489
Names & identifiers
- Preferred name
- Abiadin
- IUPAC
- butanedioic acid;2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine;bis(5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol);sulfuric acid;hydrochloride
Names & synonyms
Abiadin76157-57-8Butanedioic acid, cpd with N,N-dimethyl-2-(1-phenyl-1-(2-pyridinyl)ethoxy)ethanamine (1:1), mixt. with 2-amino-3,5-dibromo-N-cyclohexyl-N-methylbenzenemethanamine monohydrochloride & 5-(1-hydroxy-2-((1-methylethyl)amino)ethyl)-1,3-benzenediol sulfate (2:1) (salt)
Database identifiers
- CAS
76157-57-8- PubChem CID
- 192060
Properties
Computed structural properties
- Topological polar surface area
- 358 Ų
- Hydrogen bond donors
- 14
- Hydrogen bond acceptors
- 21
- Rotatable bonds
- 20
- Heavy atoms
- 82
- Formal charge
- 0
- Complexity
- 883
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Compound notes
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