1-[2,4-bis(3-butylpyridin-2-yl)phenothiazin-10-yl]propane-1-sulfonate

Systemtic Name: 1-[2,4-bis(3-butylpyridin-2-yl)phenothiazin-10-yl]propane-1-sulfonate Openeye Name: 1-[2,4-bis(3-butyl-2-pyridyl)phenothiazin-10-yl]propane-1-sulfonate CAS Name: 1-[2,4-bis(3-butyl-2-pyridinyl)-10-phenothiazinyl]-1-propanesulfonate IUPAC Name: 1-[2,4-bis(3-butylpyridin-2-yl)phenothiazin-10-yl]propane-1-sulfonate Traditional Name: 1-[2,4-bis(3-butyl-2-pyridyl)phenothiazin-10-yl]propane-1-sulfonate Formula: C33H36N3O3S2- MolecularWeight: 586.78724

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(N=CC=C1)C2=CC(=C3C(=C2)N(C4=CC=CC=C4S3)C(CC)S(=O)(=O)[O-])C5=C(C=CC=N5)CCCC

Isomeric SMILES

CCCCC1=C(N=CC=C1)C2=CC(=C3C(=C2)N(C4=CC=CC=C4S3)C(CC)S(=O)(=O)[O-])C5=C(C=CC=N5)CCCC

InChI

InChI=1S/C33H37N3O3S2/c1-4-7-13-23-15-11-19-34-31(23)25-21-26(32-24(14-8-5-2)16-12-20-35-32)33-28(22-25)36(30(6-3)41(37,38)39)27-17-9-10-18-29(27)40-33/h9-12,15-22,30H,4-8,13-14H2,1-3H3,(H,37,38,39)/p-1