7-phenoxathiin-4-yl-4-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol

Systemtic Name: 7-phenoxathiin-4-yl-4-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Openeye Name: 7-phenoxathiin-4-yl-4-(3-pyridylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol CAS Name: 7-(4-phenoxathiinyl)-4-(3-pyridinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol IUPAC Name: 7-phenoxathiin-4-yl-4-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Traditional Name: 7-phenoxathiin-4-yl-4-(3-pyridylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Formula: C27H23N2O3S+ MolecularWeight: 455.54812

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C[NH+]1CC3=CN=CC=C3)C=C(C=C2O)C4=C5C(=CC=C4)SC6=CC=CC=C6O5

Isomeric SMILES

C1COC2=C(C[NH+]1CC3=CN=CC=C3)C=C(C=C2O)C4=C5C(=CC=C4)SC6=CC=CC=C6O5

InChI

InChI=1S/C27H22N2O3S/c30-22-14-19(21-6-3-9-25-27(21)32-23-7-1-2-8-24(23)33-25)13-20-17-29(11-12-31-26(20)22)16-18-5-4-10-28-15-18/h1-10,13-15,30H,11-12,16-17H2/p+1