[1-(3,6-dibutylpyridin-2-yl)phenothiazin-10-yl] propane-1-sulfonate

Systemtic Name: [1-(3,6-dibutylpyridin-2-yl)phenothiazin-10-yl] propane-1-sulfonate Openeye Name: [1-(3,6-dibutyl-2-pyridyl)phenothiazin-10-yl] propane-1-sulfonate CAS Name: 1-propanesulfonic acid IUPAC Name: [1-(3,6-dibutylpyridin-2-yl)phenothiazin-10-yl] propane-1-sulfonate Traditional Name: propane-1-sulfonic acid [1-(3,6-dibutyl-2-pyridyl)phenothiazin-10-yl] ester Formula: C28H34N2O3S2 MolecularWeight: 510.71116

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(N=C(C=C1)CCCC)C2=C3C(=CC=C2)SC4=CC=CC=C4N3OS(=O)(=O)CCC

Isomeric SMILES

CCCCC1=C(N=C(C=C1)CCCC)C2=C3C(=CC=C2)SC4=CC=CC=C4N3OS(=O)(=O)CCC

InChI

InChI=1S/C28H34N2O3S2/c1-4-7-12-21-18-19-22(13-8-5-2)29-27(21)23-14-11-17-26-28(23)30(33-35(31,32)20-6-3)24-15-9-10-16-25(24)34-26/h9-11,14-19H,4-8,12-13,20H2,1-3H3