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

Systemtic Name: 3-phenothiazin-10-yl-1-(1,3,4-tributyl-2,4-dihydropyrimidin-2-yl)propane-1-sulfonic acid Openeye Name: 3-phenothiazin-10-yl-1-(1,3,4-tributyl-2,4-dihydropyrimidin-2-yl)propane-1-sulfonic acid CAS Name: 3-(10-phenothiazinyl)-1-(1,3,4-tributyl-2,4-dihydropyrimidin-2-yl)-1-propanesulfonic acid IUPAC Name: 3-phenothiazin-10-yl-1-(1,3,4-tributyl-2,4-dihydropyrimidin-2-yl)propane-1-sulfonic acid Traditional Name: 3-phenothiazin-10-yl-1-(1,3,4-tributyl-2,4-dihydropyrimidin-2-yl)propane-1-sulfonic acid Formula: C31H45N3O3S2 MolecularWeight: 571.8373

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C31H45N3O3S2/c1-4-7-14-25-19-23-32(21-8-5-2)31(33(25)22-9-6-3)30(39(35,36)37)20-24-34-26-15-10-12-17-28(26)38-29-18-13-11-16-27(29)34/h10-13,15-19,23,25,30-31H,4-9,14,20-22,24H2,1-3H3,(H,35,36,37)