3-ethyl-2-[(E)-2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)ethenyl]-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 3-ethyl-2-[(E)-2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)ethenyl]-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 3-ethyl-2-[(E)-2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)vinyl]-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate CAS Name: 3-ethyl-2-[(E)-2-(1-ethyl-2,5-dimethyl-3-pyrrolyl)ethenyl]-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 3-ethyl-2-[(E)-2-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1,3-benzoxazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 3-ethyl-2-[(E)-2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)vinyl]-1,3-benzoxazol-3-ium tosylate Formula: C26H30N2O4S MolecularWeight: 466.5924

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=CC(=C1C)C=CC2=[N+](C3=CC=CC=C3O2)CC)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCN1C(=CC(=C1C)/C=C/C2=[N+](C3=CC=CC=C3O2)CC)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C19H23N2O.C7H8O3S/c1-5-20-14(3)13-16(15(20)4)11-12-19-21(6-2)17-9-7-8-10-18(17)22-19;1-6-2-4-7(5-3-6)11(8,9)10/h7-13H,5-6H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1