1-(2-butylphenothiazin-10-yl)-3-pyrimidin-2-yl-heptane-3-sulfonic acid

Systemtic Name: 1-(2-butylphenothiazin-10-yl)-3-pyrimidin-2-yl-heptane-3-sulfonic acid Openeye Name: 1-(2-butylphenothiazin-10-yl)-3-pyrimidin-2-yl-heptane-3-sulfonic acid CAS Name: 1-(2-butyl-10-phenothiazinyl)-3-(2-pyrimidinyl)-3-heptanesulfonic acid IUPAC Name: 1-(2-butylphenothiazin-10-yl)-3-pyrimidin-2-ylheptane-3-sulfonic acid Traditional Name: 1-(2-butylphenothiazin-10-yl)-3-(2-pyrimidyl)heptane-3-sulfonic acid Formula: C27H33N3O3S2 MolecularWeight: 511.69922

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCC(CCCC)(C4=NC=CC=N4)S(=O)(=O)O

Isomeric SMILES

CCCCC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCC(CCCC)(C4=NC=CC=N4)S(=O)(=O)O

InChI

InChI=1S/C27H33N3O3S2/c1-3-5-10-21-13-14-25-23(20-21)30(22-11-7-8-12-24(22)34-25)19-16-27(15-6-4-2,35(31,32)33)26-28-17-9-18-29-26/h7-9,11-14,17-18,20H,3-6,10,15-16,19H2,1-2H3,(H,31,32,33)