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

Systemtic Name: 1-(1,3-dibutyl-2,4-dihydropyrimidin-2-yl)-3-phenothiazin-10-yl-propane-1-sulfonic acid Openeye Name: 1-(1,3-dibutyl-2,4-dihydropyrimidin-2-yl)-3-phenothiazin-10-yl-propane-1-sulfonic acid CAS Name: 1-(1,3-dibutyl-2,4-dihydropyrimidin-2-yl)-3-(10-phenothiazinyl)-1-propanesulfonic acid IUPAC Name: 1-(1,3-dibutyl-2,4-dihydropyrimidin-2-yl)-3-phenothiazin-10-ylpropane-1-sulfonic acid Traditional Name: 1-(1,3-dibutyl-2,4-dihydropyrimidin-2-yl)-3-phenothiazin-10-yl-propane-1-sulfonic acid Formula: C27H37N3O3S2 MolecularWeight: 515.73098

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1CC=CN(C1C(CCN2C3=CC=CC=C3SC4=CC=CC=C42)S(=O)(=O)O)CCCC

Isomeric SMILES

CCCCN1CC=CN(C1C(CCN2C3=CC=CC=C3SC4=CC=CC=C42)S(=O)(=O)O)CCCC

InChI

InChI=1S/C27H37N3O3S2/c1-3-5-17-28-19-11-20-29(18-6-4-2)27(28)26(35(31,32)33)16-21-30-22-12-7-9-14-24(22)34-25-15-10-8-13-23(25)30/h7-15,19,26-27H,3-6,16-18,20-21H2,1-2H3,(H,31,32,33)