TH-9402
[6-amino-4,5-dibromo-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium chloride
Molecular Identity
TH-9402
[6-amino-4,5-dibromo-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium chloride
PubChem CID: 9958880
2D Structure
Properties
C21H15Br2ClN2O3
Molecular Formula
538.60
Molecular Weight
g/mol
537.9117
Exact Mass
Da
87.1
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
5
H-Bond Acceptors
747
Complexity
SMILES
Canonical SMILES
SMILES: COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH2+])C(=C3OC4=C2C=CC(=C4Br)N)Br.[Cl-]Isomeric SMILES
SMILES: COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH2+])C(=C3OC4=C2C=CC(=C4Br)N)Br.[Cl-]Synonyms(13)
174230-05-8TH-9402TH9402RefChem:1889914,5-Dibromorhodamine 123RVY229824BXanthylium, 3,6-diamino-4,5-dibromo-9-(2-(methoxycarbonyl)phenyl)-, chloride[6-amino-4,5-dibromo-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;chlorideATIRorb1695077AKOS040754178T34833Q27288311
Data from PubChem (NCBI)
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