4-[2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol trisulfate

Systemtic Name: 4-[2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol trisulfate Openeye Name: 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol trisulfate CAS Name: 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol trisulfate IUPAC Name: 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol trisulfate Traditional Name: 4-[1-hydroxy-2-(methylamino)ethyl]pyrocatechol trisulfate Formula: C9H13NO15S3-6 MolecularWeight: 471.39222

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Descriptors Computed from Structure

Canonical SMILES:

CNCC(C1=CC(=C(C=C1)O)O)O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]

Isomeric SMILES

CNCC(C1=CC(=C(C=C1)O)O)O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]

InChI

InChI=1S/C9H13NO3.3H2O4S/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;3*1-5(2,3)4/h2-4,9-13H,5H2,1H3;3*(H2,1,2,3,4)/p-6