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2-[[3-[[3-[[3-[[5-[(2,5-Disulfophenyl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]benzene-1,4-disulfonic acid

HCID 451872
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Basic information

CAS
111129-54-5
Standard SMILES
Cc1ccc(C(=O)Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4cc(S(=O)(=O)O)ccc4S(=O)(=O)O)ccc3C)c2)c1
InChIKey
FAHIOKXKKQBEFT-UHFFFAOYSA-N
Molecular formula
C43H36N6O17S4
Average molar mass
1,037 g/mol
Monoisotopic mass
1,036.1019784

Names & identifiers

Preferred name
2-[[3-[[3-[[3-[[5-[(2,5-Disulfophenyl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]benzene-1,4-disulfonic acid
IUPAC
2-[[3-[[3-[[3-[[5-[(2,5-disulfophenyl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]benzene-1,4-disulfonic acid

Names & synonyms

111129-54-5NF 0632-[[3-[[3-[[3-[[5-[(2,5-disulfophenyl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]benzene-1,4-disulfonic acidDTXSID903323421,4-Benzenedisulfonic acid, 2,2'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis-, tetrasodium salt2,2'-{Carbonylbis[azanediyl-3,1-phenylenecarbonylazanediyl(4-methyl-3,1-phenylene)carbonylazanediyl]}di(benzene-1,4-disulfonic acid)2-[[3-[[3-[[3-[[5-[(2,5-disulfophenyl)carbamoyl]-2-methyl-phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methyl-benzoyl]amino]benzene-1,4-disulfonic acid

Database identifiers

CAS
111129-54-5
PubChem CID
451872
DTXSID
DTXSID90332342

Properties

Computed structural properties

XLogP
2.6
Topological polar surface area
409 Ų
Hydrogen bond donors
10
Hydrogen bond acceptors
17
Rotatable bonds
14
Heavy atoms
70
Formal charge
0
Complexity
2,210

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