7-(2-butylphenothiazin-10-yl)-5-pyrimidin-2-yl-undecane-5-sulfonic acid

Systemtic Name: 7-(2-butylphenothiazin-10-yl)-5-pyrimidin-2-yl-undecane-5-sulfonic acid Openeye Name: 7-(2-butylphenothiazin-10-yl)-5-pyrimidin-2-yl-undecane-5-sulfonic acid CAS Name: 7-(2-butyl-10-phenothiazinyl)-5-(2-pyrimidinyl)-5-undecanesulfonic acid IUPAC Name: 7-(2-butylphenothiazin-10-yl)-5-pyrimidin-2-ylundecane-5-sulfonic acid Traditional Name: 7-(2-butylphenothiazin-10-yl)-5-(2-pyrimidyl)undecane-5-sulfonic acid Formula: C31H41N3O3S2 MolecularWeight: 567.80554

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(CCCC)CC(CCCC)(C4=NC=CC=N4)S(=O)(=O)O

Isomeric SMILES

CCCCC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(CCCC)CC(CCCC)(C4=NC=CC=N4)S(=O)(=O)O

InChI

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