(3R,4R)-4-(azepan-1-ium-1-yl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-ol

Systemtic Name: (3R,4R)-4-(azepan-1-ium-1-yl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-ol Openeye Name: (3R,4R)-4-(azepan-1-ium-1-yl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-ol CAS Name: (3R,4R)-4-(1-azepan-1-iumyl)-1-[(1-phenyl-4-pyrazolyl)methyl]-3-piperidin-1-iumol IUPAC Name: (3R,4R)-4-(azepan-1-ium-1-yl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-ol Traditional Name: (3R,4R)-4-(azepan-1-ium-1-yl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-ol Formula: C21H32N4O+2 MolecularWeight: 356.50498

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)C2CC[NH+](CC2O)CC3=CN(N=C3)C4=CC=CC=C4

Isomeric SMILES

C1CCC[NH+](CC1)[C@@H]2CC[NH+](C[C@H]2O)CC3=CN(N=C3)C4=CC=CC=C4

InChI

InChI=1S/C21H30N4O/c26-21-17-23(13-10-20(21)24-11-6-1-2-7-12-24)15-18-14-22-25(16-18)19-8-4-3-5-9-19/h3-5,8-9,14,16,20-21,26H,1-2,6-7,10-13,15,17H2/p+2/t20-,21-/m1/s1