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8-[[4-Methyl-3-[[4-[[4-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid

HCID 451871
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Basic information

CAS
111129-55-6
Standard SMILES
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)cc2)cc1
InChIKey
DKTADTODRXPRNI-UHFFFAOYSA-N
Molecular formula
C51H40N6O23S6
Average molar mass
1,297.3 g/mol
Monoisotopic mass
1,296.0469086

Names & identifiers

Preferred name
8-[[4-Methyl-3-[[4-[[4-[[2-methyl-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-methyl-3-[[4-[[4-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid

Names & synonyms

111129-55-68-[[4-methyl-3-[[4-[[4-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acidNF 059 (*Hexasodium salt*)SCHEMBL16255254DTXSID303323411,3,5-Naphthalenetrisulfonic acid, 8,8'-[1,3-phenylenebis[carbonylimino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis-8,8'-{Carbonylbis[azanediyl-4,1-phenylenecarbonylazanediyl(4-methyl-3,1-phenylene)carbonylazanediyl]}di(naphthalene-1,3,5-trisulfonic acid)8-[[4-methyl-3-[[4-[[4-[[2-methyl-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
111129-55-6
PubChem CID
451871
DTXSID
DTXSID30332341

Properties

Computed structural properties

XLogP
1.5
Topological polar surface area
534 Ų
Hydrogen bond donors
12
Hydrogen bond acceptors
23
Rotatable bonds
16
Heavy atoms
86
Formal charge
0
Complexity
3,000

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