Basic information
- CAS
85030-37-1- Standard SMILES
CC(=O)O.CCc1cc(Cc2nc[nH]c2C)cc(C)c1N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(Nc4c(C)cc(Cc5nc[nH]c5C)cc4CC)cc3oc-2c1- InChIKey
XOCJWGDTUJHNCU-UHFFFAOYSA-N- Molecular formula
- C50H50N6O5
- Average molar mass
- 815 g/mol
- Monoisotopic mass
- 814.38426872
Names & identifiers
- Preferred name
- 9-(2-Carboxyphenyl)-3,6-bis((2-ethyl-6-methyl-4-((5-methyl-1H-imidazol-4-yl)methyl)phenyl)amino)xanthylium acetate
- IUPAC
- acetic acid;2-[3-[2-ethyl-6-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-6-[2-ethyl-6-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]phenyl]iminoxanthen-9-yl]benzoic acid
Names & synonyms
EINECS 285-161-785030-37-19-(2-Carboxyphenyl)-3,6-bis((2-ethyl-6-methyl-4-((5-methyl-1H-imidazol-4-yl)methyl)phenyl)amino)xanthylium acetate
Database identifiers
- CAS
85030-37-1- PubChem CID
- 44153251
- EC Number
- 285-161-7
Properties
Computed structural properties
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 11
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,570
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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