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

Systemtic Name: (2S)-4-(1-ethylpiperidin-4-yl)-7-methyl-2-thiophen-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: (2S)-4-(1-ethyl-4-piperidyl)-7-methyl-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: (2S)-4-(1-ethyl-4-piperidinyl)-7-methyl-2-(3-thiophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: (2S)-4-(1-ethylpiperidin-4-yl)-7-methyl-2-thiophen-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: (2S)-4-(1-ethyl-4-piperidyl)-7-methyl-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C21H29N2OS+ MolecularWeight: 357.53276

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCC(CC1)[NH+]2CC(OC3=C(C2)C=C(C=C3)C)C4=CSC=C4

Isomeric SMILES

CCN1CCC(CC1)[NH+]2C[C@@H](OC3=C(C2)C=C(C=C3)C)C4=CSC=C4

InChI

InChI=1S/C21H28N2OS/c1-3-22-9-6-19(7-10-22)23-13-18-12-16(2)4-5-20(18)24-21(14-23)17-8-11-25-15-17/h4-5,8,11-12,15,19,21H,3,6-7,9-10,13-14H2,1-2H3/p+1/t21-/m1/s1