sodium 3-azaniumylidene-6-azanyl-9-[4-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylcarbamoyl]-2-carboxy-phenyl]-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate

Systemtic Name: sodium 3-azaniumylidene-6-azanyl-9-[4-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylcarbamoyl]-2-carboxy-phenyl]-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate Openeye Name: sodium 6-amino-3-azaniumylidene-9-[2-carboxy-4-[2-(2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]phenyl]-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate CAS Name: sodium 6-amino-9-[2-carboxy-4-[[2-(2,5-dioxo-1-pyrrolidinyl)ethylamino]-oxomethyl]phenyl]-3-iminio-5-(3-sulfonatopropylsulfamoyl)-4-xanthenesulfonate IUPAC Name: sodium 6-amino-3-azaniumylidene-9-[2-carboxy-4-[2-(2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]phenyl]-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate Traditional Name: sodium 6-amino-9-[2-carboxy-4-(2-succinimidoethylcarbamoyl)phenyl]-3-iminio-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate Formula: C30H28N5NaO14S3 MolecularWeight: 801.75319

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=O)N(C1=O)CCNC(=O)C2=CC(=C(C=C2)C3=C4C=CC(=[NH2+])C(=C4OC5=C3C=CC(=C5S(=O)(=O)NCCCS(=O)(=O)[O-])N)S(=O)(=O)[O-])C(=O)O.[Na+]

Isomeric SMILES

C1CC(=O)N(C1=O)CCNC(=O)C2=CC(=C(C=C2)C3=C4C=CC(=[NH2+])C(=C4OC5=C3C=CC(=C5S(=O)(=O)NCCCS(=O)(=O)[O-])N)S(=O)(=O)[O-])C(=O)O.[Na+]

InChI

InChI=1S/C30H29N5O14S3.Na/c31-20-6-4-17-24(16-3-2-15(14-19(16)30(39)40)29(38)33-11-12-35-22(36)8-9-23(35)37)18-5-7-21(32)28(52(46,47)48)26(18)49-25(17)27(20)51(44,45)34-10-1-13-50(41,42)43;/h2-7,14,32,34H,1,8-13,31H2,(H,33,38)(H,39,40)(H,41,42,43)(H,46,47,48);/q;+1/p-1