2-[3-azanyl-6-azanylidene-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]terephthalic acid

Systemtic Name: 2-[3-azanyl-6-azanylidene-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]terephthalic acid Openeye Name: 2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]terephthalic acid CAS Name: 2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)-9-xanthenyl]terephthalic acid IUPAC Name: 2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]terephthalic acid Traditional Name: 2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]terephthalic acid Formula: C24H21N3O13S3 MolecularWeight: 655.63084

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(=O)O)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)NCCCS(=O)(=O)O)N)S(=O)(=O)O)C(=O)O

Isomeric SMILES

C1=CC(=C(C=C1C(=O)O)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)NCCCS(=O)(=O)O)N)S(=O)(=O)O)C(=O)O

InChI

InChI=1S/C24H21N3O13S3/c25-16-6-4-13-18(15-10-11(23(28)29)2-3-12(15)24(30)31)14-5-7-17(26)22(43(37,38)39)20(14)40-19(13)21(16)42(35,36)27-8-1-9-41(32,33)34/h2-7,10,26-27H,1,8-9,25H2,(H,28,29)(H,30,31)(H,32,33,34)(H,37,38,39)