(2S)-7-methyl-4-(1-propan-2-ylpiperidin-1-ium-4-yl)-2-thiophen-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: (2S)-7-methyl-4-(1-propan-2-ylpiperidin-1-ium-4-yl)-2-thiophen-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: (2S)-4-(1-isopropylpiperidin-1-ium-4-yl)-7-methyl-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: (2S)-7-methyl-4-(1-propan-2-yl-4-piperidin-1-iumyl)-2-(3-thiophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: (2S)-7-methyl-4-(1-propan-2-ylpiperidin-1-ium-4-yl)-2-thiophen-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: (2S)-4-(1-isopropylpiperidin-1-ium-4-yl)-7-methyl-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C22H32N2OS+2 MolecularWeight: 372.56728

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)OC(C[NH+](C2)C3CC[NH+](CC3)C(C)C)C4=CSC=C4

Isomeric SMILES

CC1=CC2=C(C=C1)O[C@H](C[NH+](C2)C3CC[NH+](CC3)C(C)C)C4=CSC=C4

InChI

InChI=1S/C22H30N2OS/c1-16(2)23-9-6-20(7-10-23)24-13-19-12-17(3)4-5-21(19)25-22(14-24)18-8-11-26-15-18/h4-5,8,11-12,15-16,20,22H,6-7,9-10,13-14H2,1-3H3/p+2/t22-/m1/s1