N-tert-butyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]-N-(phenylmethyl)ethanamide

Systemtic Name: N-tert-butyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]-N-(phenylmethyl)ethanamide Openeye Name: N-benzyl-N-tert-butyl-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-(8-nitro-5-isoquinolinyl)-1-piperazin-1-iumyl]-N-(phenylmethyl)acetamide IUPAC Name: N-benzyl-N-tert-butyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]acetamide Traditional Name: N-benzyl-N-tert-butyl-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]acetamide Formula: C26H32N5O3+ MolecularWeight: 462.56398

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)N(CC1=CC=CC=C1)C(=O)C[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)N(CC1=CC=CC=C1)C(=O)C[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C26H31N5O3/c1-26(2,3)30(18-20-7-5-4-6-8-20)25(32)19-28-13-15-29(16-14-28)23-9-10-24(31(33)34)22-17-27-12-11-21(22)23/h4-12,17H,13-16,18-19H2,1-3H3/p+1