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2-[2-[8-[[4-Chloro-6-[[4-(6-methyl-7-sulfo-2-benzothiazolyl)phenyl]amino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]benzoic acid

HCID 112382
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Basic information

CAS
705918-80-5
Standard SMILES
Cc1ccc2nc(-c3ccc(Nc4nc(Cl)nc(Nc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)c(N=Nc7ccccc7C(=O)O)c(O)c56)n4)cc3)sc2c1S(=O)(=O)O
InChIKey
HDWJBELLJRPFGU-UHFFFAOYSA-N
Molecular formula
C34H23ClN8O12S4
Average molar mass
899.3 g/mol
Monoisotopic mass
898.0006806

Names & identifiers

Preferred name
2-[2-[8-[[4-Chloro-6-[[4-(6-methyl-7-sulfo-2-benzothiazolyl)phenyl]amino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]benzoic acid
IUPAC
2-[[8-[[4-chloro-6-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid

Names & synonyms

DTXSID208678792-[2-[8-[[4-Chloro-6-[[4-(6-methyl-7-sulfo-2-benzothiazolyl)phenyl]amino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]benzoic acid2-{[8-({4-Chloro-6-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl}amino)-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl}benzoic acid705918-80-5

Database identifiers

CAS
705918-80-5
PubChem CID
112382
DTXSID
DTXSID20867879

Properties

Computed structural properties

XLogP
6.2
Topological polar surface area
374 Ų
Hydrogen bond donors
7
Hydrogen bond acceptors
21
Rotatable bonds
11
Heavy atoms
59
Formal charge
0
Complexity
1,870

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Compound notes

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