5-[1-(1-methylpyridin-1-ium-4-yl)-3-oxidanyl-propyl]-1H-indol-4-ol; methyl sulfate

Systemtic Name: 5-[1-(1-methylpyridin-1-ium-4-yl)-3-oxidanyl-propyl]-1H-indol-4-ol; methyl sulfate Openeye Name: 5-[3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)propyl]-1H-indol-4-ol; methyl sulfate CAS Name: 5-[3-hydroxy-1-(1-methyl-4-pyridin-1-iumyl)propyl]-1H-indol-4-ol; methyl sulfate IUPAC Name: 5-[3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)propyl]-1H-indol-4-ol; methyl sulfate Traditional Name: 5-[3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)propyl]-1H-indol-4-ol; methyl sulfate Formula: C18H22N2O6S MolecularWeight: 394.44208

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=C(C=C1)C(CCO)C2=C(C3=C(C=C2)NC=C3)O.COS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=CC=C(C=C1)C(CCO)C2=C(C3=C(C=C2)NC=C3)O.COS(=O)(=O)[O-]

InChI

InChI=1S/C17H18N2O2.CH4O4S/c1-19-9-5-12(6-10-19)13(7-11-20)14-2-3-16-15(17(14)21)4-8-18-16;1-5-6(2,3)4/h2-6,8-10,13,18,20H,7,11H2,1H3;1H3,(H,2,3,4)