7-(1,3-benzothiazol-2-yl)-4-(3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol

Systemtic Name: 7-(1,3-benzothiazol-2-yl)-4-(3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Openeye Name: 7-(1,3-benzothiazol-2-yl)-4-(3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol CAS Name: 7-(1,3-benzothiazol-2-yl)-4-(3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol IUPAC Name: 7-(1,3-benzothiazol-2-yl)-4-(3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Traditional Name: 7-(1,3-benzothiazol-2-yl)-4-(3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Formula: C25H25N2O2S+ MolecularWeight: 417.5432

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C[NH+]1CCCC3=CC=CC=C3)C=C(C=C2O)C4=NC5=CC=CC=C5S4

Isomeric SMILES

C1COC2=C(C[NH+]1CCCC3=CC=CC=C3)C=C(C=C2O)C4=NC5=CC=CC=C5S4

InChI

InChI=1S/C25H24N2O2S/c28-22-16-19(25-26-21-10-4-5-11-23(21)30-25)15-20-17-27(13-14-29-24(20)22)12-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,15-16,28H,6,9,12-14,17H2/p+1