1-[2,7-bis(3-propylpyridin-2-yl)phenothiazin-10-yl]propane-1-sulfonic acid

Systemtic Name: 1-[2,7-bis(3-propylpyridin-2-yl)phenothiazin-10-yl]propane-1-sulfonic acid Openeye Name: 1-[2,7-bis(3-propyl-2-pyridyl)phenothiazin-10-yl]propane-1-sulfonic acid CAS Name: 1-[2,7-bis(3-propyl-2-pyridinyl)-10-phenothiazinyl]-1-propanesulfonic acid IUPAC Name: 1-[2,7-bis(3-propylpyridin-2-yl)phenothiazin-10-yl]propane-1-sulfonic acid Traditional Name: 1-[2,7-bis(3-propyl-2-pyridyl)phenothiazin-10-yl]propane-1-sulfonic acid Formula: C31H33N3O3S2 MolecularWeight: 559.74202

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(N=CC=C1)C2=CC3=C(C=C2)SC4=C(N3C(CC)S(=O)(=O)O)C=CC(=C4)C5=C(C=CC=N5)CCC

Isomeric SMILES

CCCC1=C(N=CC=C1)C2=CC3=C(C=C2)SC4=C(N3C(CC)S(=O)(=O)O)C=CC(=C4)C5=C(C=CC=N5)CCC

InChI

InChI=1S/C31H33N3O3S2/c1-4-9-21-11-7-17-32-30(21)23-14-16-27-26(19-23)34(29(6-3)39(35,36)37)25-15-13-24(20-28(25)38-27)31-22(10-5-2)12-8-18-33-31/h7-8,11-20,29H,4-6,9-10H2,1-3H3,(H,35,36,37)