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disodium;5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

HCID 6437286
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Basic information

CAS
68003-30-5
Standard SMILES
CC(O)COc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(OCC(C)O)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+]
InChIKey
UNBOVEPRBRJVTI-QDBORUFSSA-L
Molecular formula
C38H36N10Na2O10S2
Average molar mass
902.9 g/mol
Monoisotopic mass
902.18526829

Names & identifiers

Preferred name
disodium;5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
IUPAC
disodium;5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

Database identifiers

CAS
68003-30-5
PubChem CID
6437286

Properties

Computed structural properties

Topological polar surface area
316 Ų
Hydrogen bond donors
6
Hydrogen bond acceptors
20
Rotatable bonds
16
Heavy atoms
62
Formal charge
0
Complexity
1,410

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