2-[[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]-6-methoxy-phenol

Systemtic Name: 2-[[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]-6-methoxy-phenol Openeye Name: 2-[[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]-6-methoxy-phenol CAS Name: 2-[[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]-6-methoxyphenol IUPAC Name: 2-[[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]-6-methoxyphenol Traditional Name: 2-[[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]-6-methoxy-phenol Formula: C21H28NO3+ MolecularWeight: 342.45192

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1C[NH+](CC2=CC=CC=C2O1)CC3=C(C(=CC=C3)OC)O

Isomeric SMILES

CCCC[C@H]1C[NH+](CC2=CC=CC=C2O1)CC3=C(C(=CC=C3)OC)O

InChI

InChI=1S/C21H27NO3/c1-3-4-10-18-15-22(13-16-8-5-6-11-19(16)25-18)14-17-9-7-12-20(24-2)21(17)23/h5-9,11-12,18,23H,3-4,10,13-15H2,1-2H3/p+1/t18-/m0/s1