2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol; propyl sulfate

Systemtic Name: 2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol; propyl sulfate Openeye Name: 2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol; propyl sulfate CAS Name: 2-(1-hydroxyethyl)-5-[(1-methyl-3-pyridin-1-iumyl)methylamino]phenol; propyl sulfate IUPAC Name: 2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol; propyl sulfate Traditional Name: 2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol; propyl sulfate Formula: C18H26N2O6S MolecularWeight: 398.47384

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCOS(=O)(=O)[O-].CC(C1=C(C=C(C=C1)NCC2=C[N+](=CC=C2)C)O)O

Isomeric SMILES

CCCOS(=O)(=O)[O-].CC(C1=C(C=C(C=C1)NCC2=C[N+](=CC=C2)C)O)O

InChI

InChI=1S/C15H18N2O2.C3H8O4S/c1-11(18)14-6-5-13(8-15(14)19)16-9-12-4-3-7-17(2)10-12;1-2-3-7-8(4,5)6/h3-8,10-11,16,18H,9H2,1-2H3;2-3H2,1H3,(H,4,5,6)