2-[(2S)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbutyl)piperazin-1-ium-2-yl]ethanol

Systemtic Name: 2-[(2S)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbutyl)piperazin-1-ium-2-yl]ethanol Openeye Name: 2-[(2S)-1-isopentyl-4-(5-isoquinolylmethyl)piperazin-1-ium-2-yl]ethanol CAS Name: 2-[(2S)-4-(5-isoquinolinylmethyl)-1-(3-methylbutyl)-2-piperazin-1-iumyl]ethanol IUPAC Name: 2-[(2S)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbutyl)piperazin-1-ium-2-yl]ethanol Traditional Name: 2-[(2S)-1-isoamyl-4-(5-isoquinolylmethyl)piperazin-1-ium-2-yl]ethanol Formula: C21H32N3O+ MolecularWeight: 342.49828

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC[NH+]1CCN(CC1CCO)CC2=CC=CC3=C2C=CN=C3

Isomeric SMILES

CC(C)CC[NH+]1CCN(C[C@@H]1CCO)CC2=CC=CC3=C2C=CN=C3

InChI

InChI=1S/C21H31N3O/c1-17(2)7-10-24-12-11-23(16-20(24)8-13-25)15-19-5-3-4-18-14-22-9-6-21(18)19/h3-6,9,14,17,20,25H,7-8,10-13,15-16H2,1-2H3/p+1/t20-/m0/s1