Basic information
- CAS
20719-29-3- Standard SMILES
CC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc[n+](CC)c(N)n5)cc4)cc3)cc2)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1- InChIKey
COZHASXUPYEQIA-UHFFFAOYSA-N- Molecular formula
- C46H48N10O8S2
- Average molar mass
- 933.1 g/mol
- Monoisotopic mass
- 932.30980087
Names & identifiers
- Preferred name
- Pyrimidinium, 4,4'-(terephthaloylbis(imino-p-phenyleneimino))bis(2-amino-1-ethyl-, di-p-toluenesulfonate
- IUPAC
- 1-N,4-N-bis[4-[(2-amino-1-ethylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
Names & synonyms
Pyrimidinium, 4,4'-(terephthaloylbis(imino-p-phenyleneimino))bis(2-amino-1-ethyl-, di-p-toluenesulfonate20719-29-3RefChem:1097534NSC 125030CHEMBL3230726Pyrimidinium, 4,4'-(1,4-phenylenebis(carbonylimino-4,1-phenylene-imino))bis(2-amino-1-ethyl-, salt with 4-methylbenzenesulfonic acid (1:2)
Database identifiers
- CAS
20719-29-3- PubChem CID
- 72992
- ChEMBL
CHEMBL3230726
Properties
Computed structural properties
- Topological polar surface area
- 299 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 10
- Heavy atoms
- 66
- Formal charge
- 0
- Complexity
- 1,020
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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