1-(2,4-dibutylphenothiazin-10-yl)-3-pyrimidin-2-yl-heptane-3-sulfonic acid

Systemtic Name: 1-(2,4-dibutylphenothiazin-10-yl)-3-pyrimidin-2-yl-heptane-3-sulfonic acid Openeye Name: 1-(2,4-dibutylphenothiazin-10-yl)-3-pyrimidin-2-yl-heptane-3-sulfonic acid CAS Name: 1-(2,4-dibutyl-10-phenothiazinyl)-3-(2-pyrimidinyl)-3-heptanesulfonic acid IUPAC Name: 1-(2,4-dibutylphenothiazin-10-yl)-3-pyrimidin-2-ylheptane-3-sulfonic acid Traditional Name: 1-(2,4-dibutylphenothiazin-10-yl)-3-(2-pyrimidyl)heptane-3-sulfonic acid Formula: C31H41N3O3S2 MolecularWeight: 567.80554

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC(=C2C(=C1)N(C3=CC=CC=C3S2)CCC(CCCC)(C4=NC=CC=N4)S(=O)(=O)O)CCCC

Isomeric SMILES

CCCCC1=CC(=C2C(=C1)N(C3=CC=CC=C3S2)CCC(CCCC)(C4=NC=CC=N4)S(=O)(=O)O)CCCC

InChI

InChI=1S/C31H41N3O3S2/c1-4-7-13-24-22-25(14-8-5-2)29-27(23-24)34(26-15-10-11-16-28(26)38-29)21-18-31(17-9-6-3,39(35,36)37)30-32-19-12-20-33-30/h10-12,15-16,19-20,22-23H,4-9,13-14,17-18,21H2,1-3H3,(H,35,36,37)