2-azanylethyl-[2-[bis(carboxymethyl)-[(4-isothiocyanatophenyl)methyl]azaniumyl]ethyl]-bis(carboxymethyl)azanium

Systemtic Name: 2-azanylethyl-[2-[bis(carboxymethyl)-[(4-isothiocyanatophenyl)methyl]azaniumyl]ethyl]-bis(carboxymethyl)azanium Openeye Name: 2-aminoethyl-[2-[bis(carboxymethyl)-[(4-isothiocyanatophenyl)methyl]ammonio]ethyl]-bis(carboxymethyl)ammonium CAS Name: 2-aminoethyl-[2-[bis(carboxymethyl)-[(4-isothiocyanatophenyl)methyl]ammonio]ethyl]-bis(carboxymethyl)ammonium IUPAC Name: 2-aminoethyl-[2-[bis(carboxymethyl)-[(4-isothiocyanatophenyl)methyl]azaniumyl]ethyl]-bis(carboxymethyl)azanium Traditional Name: 2-aminoethyl-[2-[bis(carboxymethyl)-(4-isothiocyanatobenzyl)ammonio]ethyl]-bis(carboxymethyl)ammonium Formula: C20H28N4O8S+2 MolecularWeight: 484.52332

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C[N+](CC[N+](CCN)(CC(=O)O)CC(=O)O)(CC(=O)O)CC(=O)O)N=C=S

Isomeric SMILES

C1=CC(=CC=C1C[N+](CC[N+](CCN)(CC(=O)O)CC(=O)O)(CC(=O)O)CC(=O)O)N=C=S

InChI

InChI=1S/C20H26N4O8S/c21-5-6-23(10-17(25)26,11-18(27)28)7-8-24(12-19(29)30,13-20(31)32)9-15-1-3-16(4-2-15)22-14-33/h1-4H,5-13,21H2,(H2-2,25,26,27,28,29,30,31,32)/p+2