2-[3-azanyl-6-azanylidene-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[(6-oxidanyl-6-oxidanylidene-hexyl)carbamoyl]benzoic acid

Systemtic Name: 2-[3-azanyl-6-azanylidene-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[(6-oxidanyl-6-oxidanylidene-hexyl)carbamoyl]benzoic acid Openeye Name: 2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[(6-hydroxy-6-oxo-hexyl)carbamoyl]benzoic acid CAS Name: 2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)-9-xanthenyl]-5-[[(6-hydroxy-6-oxohexyl)amino]-oxomethyl]benzoic acid IUPAC Name: 2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[(6-hydroxy-6-oxohexyl)carbamoyl]benzoic acid Traditional Name: 2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[(6-hydroxy-6-keto-hexyl)carbamoyl]benzoic acid Formula: C30H32N4O14S3 MolecularWeight: 768.78848

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C30H32N4O14S3/c31-21-10-8-18-24(17-7-6-16(15-20(17)30(38)39)29(37)33-12-3-1-2-5-23(35)36)19-9-11-22(32)28(51(45,46)47)26(19)48-25(18)27(21)50(43,44)34-13-4-14-49(40,41)42/h6-11,15,32,34H,1-5,12-14,31H2,(H,33,37)(H,35,36)(H,38,39)(H,40,41,42)(H,45,46,47)