Xanthylium,3-[(2,6-dimethylphenyl)amino]-6-[(2,6-dimethylsulfophenyl)amino]-9-(2-sulfophenyl)-,inner salt,sodium salt(1:1)

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Catalog Number
ACM12220289
Product Name
Xanthylium,3-[(2,6-dimethylphenyl)amino]-6-[(2,6-dimethylsulfophenyl)amino]-9-(2-sulfophenyl)-,inner salt,sodium salt(1:1)
Structure
Structure
CAS
12220-28-9
Category
Heterocyclic Organic Compound
Synonyms
Xanthylium,3-[(2,6-dimethylphenyl)amino]-6-[(2,6-dimethylsulfophenyl)amino]-9-(2-sulfophenyl)-,innersalt,monosodiumsalt;ACID RED 289;hydrogen 3-(2,6-dimethylanilino)-6-(2,6-dimethylsulphonatoanilino)-9-(2-sulphonatophenyl)xanthylium, monosodium salt;Xant
IUPAC Name
sodium;4-[6-(2,6-dimethylanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumyl-3,5-dimethylbenzenesulfonate
Molecular Weight
676.7g/mol
Molecular Formula
C35H29N2NaO7S2
Canonical SMILES
CC1=C(C(=CC=C1)C)NC2=CC3=C(C=C2)C(=C4C=CC(=[NH+]C5=C(C=C(C=C5C)S(=O)(=O)[O-])C)C=C4O3)C6=CC=CC=C6S(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C35H30N2O7S2.Na/c1-20-8-7-9-21(2)34(20)36-24-12-14-27-30(18-24)44-31-19-25(37-35-22(3)16-26(17-23(35)4)45(38,39)40)13-15-28(31)33(27)29-10-5-6-11-32(29)46(41,42)43;/h5-19,36H,1-4H3,(H,38,39,40)(H,41,42,43);/q;+1/p-1
InChI Key
VFJTXNQNKLNYDE-UHFFFAOYSA-M
Complexity
1440
Covalently-Bonded Unit Count
2
EC Number
235-407-4
Exact Mass
676.131388g/mol
Formal Charge
0
H-Bond Acceptor
8
H-Bond Donor
2
Heavy Atom Count
47
Monoisotopic Mass
676.131388g/mol
Rotatable Bond Count
4
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