3-[[2,3-bis[(2-oxidanyl-5-sulfo-phenyl)methylamino]propylamino]methyl]-4-oxidanyl-benzenesulfonic acid dihydrate

Systemtic Name: 3-[[2,3-bis[(2-oxidanyl-5-sulfo-phenyl)methylamino]propylamino]methyl]-4-oxidanyl-benzenesulfonic acid dihydrate Openeye Name: 3-[[2,3-bis[(2-hydroxy-5-sulfo-phenyl)methylamino]propylamino]methyl]-4-hydroxy-benzenesulfonic acid dihydrate CAS Name: 3-[[2,3-bis[(2-hydroxy-5-sulfophenyl)methylamino]propylamino]methyl]-4-hydroxybenzenesulfonic acid dihydrate IUPAC Name: 3-[[2,3-bis[(2-hydroxy-5-sulfophenyl)methylamino]propylamino]methyl]-4-hydroxybenzenesulfonic acid dihydrate Traditional Name: 3-[[2,3-bis[(2-hydroxy-5-sulfo-benzyl)amino]propylamino]methyl]-4-hydroxy-besylic acid dihydrate Formula: C24H33N3O14S3 MolecularWeight: 683.72552

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1S(=O)(=O)O)CNCC(CNCC2=C(C=CC(=C2)S(=O)(=O)O)O)NCC3=C(C=CC(=C3)S(=O)(=O)O)O)O.O.O

Isomeric SMILES

C1=CC(=C(C=C1S(=O)(=O)O)CNCC(CNCC2=C(C=CC(=C2)S(=O)(=O)O)O)NCC3=C(C=CC(=C3)S(=O)(=O)O)O)O.O.O

InChI

InChI=1S/C24H29N3O12S3.2H2O/c28-22-4-1-19(40(31,32)33)7-15(22)10-25-13-18(27-12-17-9-21(42(37,38)39)3-6-24(17)30)14-26-11-16-8-20(41(34,35)36)2-5-23(16)29;;/h1-9,18,25-30H,10-14H2,(H,31,32,33)(H,34,35,36)(H,37,38,39);2*1H2