sodium 3-azaniumylidene-6-azanyl-9-[2-carboxy-5-[(6-oxidanyl-6-oxidanylidene-hexyl)carbamoyl]phenyl]-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate

Systemtic Name: sodium 3-azaniumylidene-6-azanyl-9-[2-carboxy-5-[(6-oxidanyl-6-oxidanylidene-hexyl)carbamoyl]phenyl]-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate Openeye Name: sodium 6-amino-3-azaniumylidene-9-[2-carboxy-5-[(6-hydroxy-6-oxo-hexyl)carbamoyl]phenyl]-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate CAS Name: sodium 6-amino-9-[2-carboxy-5-[[(6-hydroxy-6-oxohexyl)amino]-oxomethyl]phenyl]-3-iminio-5-(3-sulfonatopropylsulfamoyl)-4-xanthenesulfonate IUPAC Name: sodium 6-amino-3-azaniumylidene-9-[2-carboxy-5-[(6-hydroxy-6-oxohexyl)carbamoyl]phenyl]-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate Traditional Name: sodium 6-amino-9-[2-carboxy-5-[(6-hydroxy-6-keto-hexyl)carbamoyl]phenyl]-3-iminio-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate Formula: C30H31N4NaO14S3 MolecularWeight: 790.77031

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(=O)NCCCCCC(=O)O)C2=C3C=CC(=[NH2+])C(=C3OC4=C2C=CC(=C4S(=O)(=O)NCCCS(=O)(=O)[O-])N)S(=O)(=O)[O-])C(=O)O.[Na+]

Isomeric SMILES

C1=CC(=C(C=C1C(=O)NCCCCCC(=O)O)C2=C3C=CC(=[NH2+])C(=C3OC4=C2C=CC(=C4S(=O)(=O)NCCCS(=O)(=O)[O-])N)S(=O)(=O)[O-])C(=O)O.[Na+]

InChI

InChI=1S/C30H32N4O14S3.Na/c31-21-10-8-18-24(20-15-16(6-7-17(20)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);/q;+1/p-1