8-[[4-Ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
Basic information
- CAS
104869-24-1- Standard SMILES
CCc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3CC)c2)c1- InChIKey
KBQABDQPBFVZJV-UHFFFAOYSA-N- Molecular formula
- C53H44N6O23S6
- Average molar mass
- 1,325.3 g/mol
- Monoisotopic mass
- 1,324.0782087
Names & identifiers
- Preferred name
- 8-[[4-Ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
- IUPAC
- 8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
Names & synonyms
104869-24-1NF 1278-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acidCHEMBL1208520SCHEMBL29624871DTXSID70332340NF-1271,3,5-Naphthalenetrisulfonic acid, 8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-ethyl-3,1-phenylene)carbonylimino]]bis-, hexasodium salt8,8'-{Carbonylbis[azanediyl-3,1-phenylenecarbonylazanediyl(4-ethyl-3,1-phenylene)carbonylazanediyl]}di(naphthalene-1,3,5-trisulfonic acid)8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
Database identifiers
- CAS
104869-24-1- PubChem CID
- 451869
- DTXSID
DTXSID70332340- ChEMBL
CHEMBL1208520
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 534 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 18
- Heavy atoms
- 88
- Formal charge
- 0
- Complexity
- 3,060
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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