(2S)-2-butyl-4-(quinoxalin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: (2S)-2-butyl-4-(quinoxalin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: (2S)-2-butyl-4-(quinoxalin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: (2S)-2-butyl-4-(5-quinoxalinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: (2S)-2-butyl-4-(quinoxalin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: (2S)-2-butyl-4-(quinoxalin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C22H26N3O+ MolecularWeight: 348.46134

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1C[NH+](CC2=CC=CC=C2O1)CC3=C4C(=CC=C3)N=CC=N4

Isomeric SMILES

CCCC[C@H]1C[NH+](CC2=CC=CC=C2O1)CC3=C4C(=CC=C3)N=CC=N4

InChI

InChI=1S/C22H25N3O/c1-2-3-9-19-16-25(14-17-7-4-5-11-21(17)26-19)15-18-8-6-10-20-22(18)24-13-12-23-20/h4-8,10-13,19H,2-3,9,14-16H2,1H3/p+1/t19-/m0/s1