4-[aminocarbonyl-[3-[aminocarbonyl-(3-azanyl-4-sulfo-phenyl)amino]-4-methyl-phenyl]amino]-2-azanyl-benzenesulfonic acid

Systemtic Name: 4-[aminocarbonyl-[3-[aminocarbonyl-(3-azanyl-4-sulfo-phenyl)amino]-4-methyl-phenyl]amino]-2-azanyl-benzenesulfonic acid Openeye Name: 2-amino-4-[3-(3-amino-N-carbamoyl-4-sulfo-anilino)-N-carbamoyl-4-methyl-anilino]benzenesulfonic acid CAS Name: 2-amino-4-[3-(3-amino-N-carbamoyl-4-sulfoanilino)-N-carbamoyl-4-methylanilino]benzenesulfonic acid IUPAC Name: 2-amino-4-[3-(3-amino-N-carbamoyl-4-sulfoanilino)-N-carbamoyl-4-methylanilino]benzenesulfonic acid Traditional Name: 2-amino-4-[3-(3-amino-N-carbamoyl-4-sulfo-anilino)-N-carbamoyl-4-methyl-anilino]besylic acid Formula: C21H22N6O8S2 MolecularWeight: 550.56478

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)N(C2=CC(=C(C=C2)S(=O)(=O)O)N)C(=O)N)N(C3=CC(=C(C=C3)S(=O)(=O)O)N)C(=O)N

Isomeric SMILES

CC1=C(C=C(C=C1)N(C2=CC(=C(C=C2)S(=O)(=O)O)N)C(=O)N)N(C3=CC(=C(C=C3)S(=O)(=O)O)N)C(=O)N

InChI

InChI=1S/C21H22N6O8S2/c1-11-2-3-14(26(20(24)28)12-4-6-18(15(22)8-12)36(30,31)32)10-17(11)27(21(25)29)13-5-7-19(16(23)9-13)37(33,34)35/h2-10H,22-23H2,1H3,(H2,24,28)(H2,25,29)(H,30,31,32)(H,33,34,35)