tert-butyl 2-azanyl-2-isoquinolin-5-yl-1-[(4-methoxyphenyl)methylamino]piperidin-1-ium-1-carboxylate

Systemtic Name: tert-butyl 2-azanyl-2-isoquinolin-5-yl-1-[(4-methoxyphenyl)methylamino]piperidin-1-ium-1-carboxylate Openeye Name: tert-butyl 2-amino-2-(5-isoquinolyl)-1-[(4-methoxyphenyl)methylamino]piperidin-1-ium-1-carboxylate CAS Name: 2-amino-2-(5-isoquinolinyl)-1-[(4-methoxyphenyl)methylamino]-1-piperidin-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-amino-2-isoquinolin-5-yl-1-[(4-methoxyphenyl)methylamino]piperidin-1-ium-1-carboxylate Traditional Name: 2-amino-2-(5-isoquinolyl)-1-(p-anisylamino)piperidin-1-ium-1-carboxylic acid tert-butyl ester Formula: C27H35N4O3+ MolecularWeight: 463.5918

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)[N+]1(CCCCC1(C2=CC=CC3=C2C=CN=C3)N)NCC4=CC=C(C=C4)OC

Isomeric SMILES

CC(C)(C)OC(=O)[N+]1(CCCCC1(C2=CC=CC3=C2C=CN=C3)N)NCC4=CC=C(C=C4)OC

InChI

InChI=1S/C27H35N4O3/c1-26(2,3)34-25(32)31(30-18-20-10-12-22(33-4)13-11-20)17-6-5-15-27(31,28)24-9-7-8-21-19-29-16-14-23(21)24/h7-14,16,19,30H,5-6,15,17-18,28H2,1-4H3/q+1