[5-chloranyl-7-(morpholin-4-ium-4-ylmethyl)quinolin-8-yl] 4-tert-butylbenzoate

Systemtic Name: [5-chloranyl-7-(morpholin-4-ium-4-ylmethyl)quinolin-8-yl] 4-tert-butylbenzoate Openeye Name: [5-chloro-7-(morpholin-4-ium-4-ylmethyl)-8-quinolyl] 4-tert-butylbenzoate CAS Name: 4-tert-butylbenzoic acid [5-chloro-7-(4-morpholin-4-iumylmethyl)-8-quinolinyl] ester IUPAC Name: [5-chloro-7-(morpholin-4-ium-4-ylmethyl)quinolin-8-yl] 4-tert-butylbenzoate Traditional Name: 4-tert-butylbenzoic acid [5-chloro-7-(morpholin-4-ium-4-ylmethyl)-8-quinolyl] ester Formula: C25H28ClN2O3+ MolecularWeight: 439.95442

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=C3C(=C(C=C2C[NH+]4CCOCC4)Cl)C=CC=N3

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=C3C(=C(C=C2C[NH+]4CCOCC4)Cl)C=CC=N3

InChI

InChI=1S/C25H27ClN2O3/c1-25(2,3)19-8-6-17(7-9-19)24(29)31-23-18(16-28-11-13-30-14-12-28)15-21(26)20-5-4-10-27-22(20)23/h4-10,15H,11-14,16H2,1-3H3/p+1