hydrogen sulfate; 2-methoxy-12-propyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol

Systemtic Name: hydrogen sulfate; 2-methoxy-12-propyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol Openeye Name: hydrogen sulfate; 2-methoxy-12-propyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol CAS Name: hydrogen sulfate; 2-methoxy-12-propyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol IUPAC Name: hydrogen sulfate; 2-methoxy-12-propyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol Traditional Name: 2-methoxy-12-propyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol bisulfate Formula: C22H21NO8S MolecularWeight: 459.46904

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1=C2C(=C3C=CC(=C(C3=C1)O)OC)C=CC4=CC5=C(C=C42)OCO5.OS(=O)(=O)[O-]

Isomeric SMILES

CCC[N+]1=C2C(=C3C=CC(=C(C3=C1)O)OC)C=CC4=CC5=C(C=C42)OCO5.OS(=O)(=O)[O-]

InChI

InChI=1S/C22H19NO4.H2O4S/c1-3-8-23-11-17-14(6-7-18(25-2)22(17)24)15-5-4-13-9-19-20(27-12-26-19)10-16(13)21(15)23;1-5(2,3)4/h4-7,9-11H,3,8,12H2,1-2H3;(H2,1,2,3,4)