2,7-Naphthalenedisulfonic acid, 4-amino-6-[2-[5-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-3-[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-, sodium salt (1:4)

HCID 177842001

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Basic information

CAS: 1184294-65-2
Standard SMILES: Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc(Nc4nc(F)nc(F)n4)ccc3S(=O)(=O)[O-])c(O)c12.[Na+].[Na+].[Na+].[Na+]
InChIKey: DQXOAWHSUYSLLR-UHFFFAOYSA-J
Molecular formula: C27H17F2N9Na4O16S5
Average molar mass: 1,013.8 g/mol
Monoisotopic mass: 1,012.8955648

Names & identifiers

Preferred name: 2,7-Naphthalenedisulfonic acid, 4-amino-6-[2-[5-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-3-[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-, sodium salt (1:4)
IUPAC: tetrasodium;5-amino-3-[[5-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate

Names & synonyms

DTXSID1013611371184294-65-22,7-Naphthalenedisulfonic acid, 4-amino-6-[2-[5-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-3-[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-, sodium salt (1:4)

Database identifiers

CAS: 1184294-65-2
PubChem CID: 177842001
DTXSID: DTXSID101361137

Properties

Computed structural properties

Topological polar surface area: 460 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 27
Rotatable bonds: 10
Heavy atoms: 63
Formal charge: 0
Complexity: 2,030

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