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benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-((4-((2-hydroxypropyl)amino)-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-, disodium salt

HCID 6440901
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Basic information

CAS
32694-95-4
Standard SMILES
CC(O)CNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCC(C)O)nc(Nc5ccccc5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+]
InChIKey
OFFPXUUNBQIOQV-QDBORUFSSA-L
Molecular formula
C38H38N12Na2O8S2
Average molar mass
900.9 g/mol
Monoisotopic mass
900.21723713

Names & identifiers

Preferred name
benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-((4-((2-hydroxypropyl)amino)-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-, disodium salt
IUPAC
disodium;5-[[4-anilino-6-(2-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

Names & synonyms

Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-((4-((2-hydroxypropyl)amino)-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-, disodium saltBenzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[(2-hydroxypropyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-, disodium saltRefChem:563965Sandoz TH 40EINECS 251-161-0Th 40SCHEMBL1502500SCHEMBL29829517Disodium 4,4'-bis((6-anilino-4-((2-hydroxypropyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonate2,2'-Stilbenedisulfonic acid, 4,4'-bis((4-anilino-6-((2-hydroxypropyl)amino)-s-triazin-2-yl)amino-, disodium saltNS00059855

Database identifiers

CAS
32694-95-4
PubChem CID
6440901

Properties

Computed structural properties

Topological polar surface area
321 Ų
Hydrogen bond donors
8
Hydrogen bond acceptors
20
Rotatable bonds
16
Heavy atoms
62
Formal charge
0
Complexity
1,410

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Hazard information

Regulatory InformationChemical: Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[(2-hydroxypropyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-, disodium salt
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

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