3-[2-(7-octadecoxy-2-oxidanylidene-chromen-3-yl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[2-(7-octadecoxy-2-oxidanylidene-chromen-3-yl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-(7-octadecoxy-2-oxo-chromen-3-yl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-(7-octadecoxy-2-oxo-1-benzopyran-3-yl)-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-(7-octadecoxy-2-oxochromen-3-yl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-(2-keto-7-stearyloxy-chromen-3-yl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C37H51NO6S2 MolecularWeight: 669.93394

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC1=CC2=C(C=C1)C=C(C(=O)O2)C3=[N+](C4=CC=CC=C4S3)CCCS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOC1=CC2=C(C=C1)C=C(C(=O)O2)C3=[N+](C4=CC=CC=C4S3)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C37H51NO6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-43-31-24-23-30-28-32(37(39)44-34(30)29-31)36-38(25-20-27-46(40,41)42)33-21-17-18-22-35(33)45-36/h17-18,21-24,28-29H,2-16,19-20,25-27H2,1H3