1-(3,4-dibutyl-4H-pyrimidin-2-yl)-3-phenothiazin-10-yl-propane-1-sulfonic acid

Systemtic Name: 1-(3,4-dibutyl-4H-pyrimidin-2-yl)-3-phenothiazin-10-yl-propane-1-sulfonic acid Openeye Name: 1-(3,4-dibutyl-4H-pyrimidin-2-yl)-3-phenothiazin-10-yl-propane-1-sulfonic acid CAS Name: 1-(3,4-dibutyl-4H-pyrimidin-2-yl)-3-(10-phenothiazinyl)-1-propanesulfonic acid IUPAC Name: 1-(3,4-dibutyl-4H-pyrimidin-2-yl)-3-phenothiazin-10-ylpropane-1-sulfonic acid Traditional Name: 1-(3,4-dibutyl-4H-pyrimidin-2-yl)-3-phenothiazin-10-yl-propane-1-sulfonic acid Formula: C27H35N3O3S2 MolecularWeight: 513.7151

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1C=CN=C(N1CCCC)C(CCN2C3=CC=CC=C3SC4=CC=CC=C42)S(=O)(=O)O

Isomeric SMILES

CCCCC1C=CN=C(N1CCCC)C(CCN2C3=CC=CC=C3SC4=CC=CC=C42)S(=O)(=O)O

InChI

InChI=1S/C27H35N3O3S2/c1-3-5-11-21-16-18-28-27(29(21)19-6-4-2)26(35(31,32)33)17-20-30-22-12-7-9-14-24(22)34-25-15-10-8-13-23(25)30/h7-10,12-16,18,21,26H,3-6,11,17,19-20H2,1-2H3,(H,31,32,33)