4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-phenoxathiin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol

Systemtic Name: 4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-phenoxathiin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Openeye Name: 4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-phenoxathiin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol CAS Name: 4-[(1,5-dimethyl-4-pyrazolyl)methyl]-7-(4-phenoxathiinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol IUPAC Name: 4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-phenoxathiin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Traditional Name: 4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-phenoxathiin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Formula: C27H26N3O3S+ MolecularWeight: 472.57864

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=NN1C)C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=C5C(=CC=C4)SC6=CC=CC=C6O5

Isomeric SMILES

CC1=C(C=NN1C)C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=C5C(=CC=C4)SC6=CC=CC=C6O5

InChI

InChI=1S/C27H25N3O3S/c1-17-20(14-28-29(17)2)16-30-10-11-32-26-19(15-30)12-18(13-22(26)31)21-6-5-9-25-27(21)33-23-7-3-4-8-24(23)34-25/h3-9,12-14,31H,10-11,15-16H2,1-2H3/p+1