N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-yl-ethyl]-8-nitro-isoquinolin-5-amine

Systemtic Name: N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-yl-ethyl]-8-nitro-isoquinolin-5-amine Openeye Name: N-[(2S)-2-(2-furyl)-2-piperidin-1-ium-1-yl-ethyl]-8-nitro-isoquinolin-5-amine CAS Name: N-[(2S)-2-(2-furanyl)-2-(1-piperidin-1-iumyl)ethyl]-8-nitro-5-isoquinolinamine IUPAC Name: N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-8-nitroisoquinolin-5-amine Traditional Name: [(2S)-2-(2-furyl)-2-piperidin-1-ium-1-yl-ethyl]-(8-nitro-5-isoquinolyl)amine Formula: C20H23N4O3+ MolecularWeight: 367.42162

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)C(CNC2=C3C=CN=CC3=C(C=C2)[N+](=O)[O-])C4=CC=CO4

Isomeric SMILES

C1CC[NH+](CC1)[C@@H](CNC2=C3C=CN=CC3=C(C=C2)[N+](=O)[O-])C4=CC=CO4

InChI

InChI=1S/C20H22N4O3/c25-24(26)18-7-6-17(15-8-9-21-13-16(15)18)22-14-19(20-5-4-12-27-20)23-10-2-1-3-11-23/h4-9,12-13,19,22H,1-3,10-11,14H2/p+1/t19-/m0/s1