[1,1-bis(3-azanyl-4-methyl-phenyl)-2,4,5,6-tetrasulfooxy-hexan-3-yl] hydrogen sulfate

Systemtic Name: [1,1-bis(3-azanyl-4-methyl-phenyl)-2,4,5,6-tetrasulfooxy-hexan-3-yl] hydrogen sulfate Openeye Name: [4,4-bis(3-amino-4-methyl-phenyl)-1-(1,2-disulfooxyethyl)-2,3-disulfooxy-butyl] hydrogen sulfate CAS Name: sulfuric acid [1,1-bis(3-amino-4-methylphenyl)-2,4,5,6-tetrasulfooxyhexan-3-yl] ester IUPAC Name: [1,1-bis(3-amino-4-methylphenyl)-2,4,5,6-tetrasulfooxyhexan-3-yl] hydrogen sulfate Traditional Name: sulfuric acid [4,4-bis(3-amino-4-methyl-phenyl)-1-(1,2-disulfoxyethyl)-2,3-disulfoxy-butyl] ester Formula: C20H28N2O20S5 MolecularWeight: 776.76272

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(C2=CC(=C(C=C2)C)N)C(C(C(C(COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)N

Isomeric SMILES

CC1=C(C=C(C=C1)C(C2=CC(=C(C=C2)C)N)C(C(C(C(COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)N

InChI

InChI=1S/C20H28N2O20S5/c1-10-3-5-12(7-14(10)21)17(13-6-4-11(2)15(22)8-13)19(41-46(32,33)34)20(42-47(35,36)37)18(40-45(29,30)31)16(39-44(26,27)28)9-38-43(23,24)25/h3-8,16-20H,9,21-22H2,1-2H3,(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)