Basic information
- CAS
99777-91-0- Standard SMILES
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)ccc1C- InChIKey
DRENPOZNHRSINW-UHFFFAOYSA-N- Molecular formula
- C37H30N4O21S6
- Average molar mass
- 1,059.1 g/mol
- Monoisotopic mass
- 1,057.972681
Names & identifiers
- Preferred name
- 1,3,5-Naphthalenetrisulfonic acid, 8,8'-(carbonylbis(imino(4-methyl-3,1-phenylene)carbonylimino))bis-
- IUPAC
- 8-[[4-methyl-3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
Names & synonyms
NF 05899777-91-01,3,5-Naphthalenetrisulfonic acid, 8,8'-(carbonylbis(imino(4-methyl-3,1-phenylene)carbonylimino))bis-NSC6414851,3,5-Naphthalenetrisulfonic acid, 8,8'-[carbonylbis[imino(4-methyl-3,1-phenylene)carbonylimino]]bis-CHEMBL1207502NCI60_0140398-[[4-methyl-3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
Database identifiers
- CAS
99777-91-0- PubChem CID
- 369605
- ChEMBL
CHEMBL1207502
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 476 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 21
- Rotatable bonds
- 12
- Heavy atoms
- 68
- Formal charge
- 0
- Complexity
- 2,420
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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