Basic information
- CAS
717820-71-8- Standard SMILES
Cn1cc(NC(=O)c2cc(NC(=O)Nc3c[nH]c(C(=O)Nc4cc(C(=O)Nc5ccc(S(=O)(=O)O)c6cc(S(=O)(=O)O)ccc56)n(C)c4)c3)c[nH]2)cc1C(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc12- InChIKey
XEDCQBYBEKNDLQ-UHFFFAOYSA-N- Molecular formula
- C43H36N10O17S4
- Average molar mass
- 1,093.1 g/mol
- Monoisotopic mass
- 1,092.11427441
Names & identifiers
- Preferred name
- NSC-651016 Free acid
- IUPAC
- 4-[[4-[[4-[[5-[[5-[(4,6-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-pyrrol-3-yl]carbamoylamino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid
Names & synonyms
NSC-651016 Free acidA58RV657C3UNII-A58RV657C3717820-71-81,7-Naphthalenedisulfonic acid, 4,4'-(carbonylbis(imino-1H-pyrrole-4,2-diylcarbonylimino(1-methyl-1H-pyrrole-4,2-diyl)carbonylimino))bis-CHEMBL12063224,4'-(CARBONYLBIS(IMINO-1H-PYRROLE-4,2-DIYLCARBONYLIMINO(1-METHYL-1H-PYRROLE-4,2-DIYL)CARBONYLIMINO))BIS-1,7-NAPHTHALENEDISULFONIC ACID
Database identifiers
- CAS
717820-71-8- PubChem CID
- 11636698
- ChEMBL
CHEMBL1206322- UNII
- A58RV657C3
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 450 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 14
- Heavy atoms
- 74
- Formal charge
- 0
- Complexity
- 2,420
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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