4-[butan-2-yl-[1-(2-chlorophenyl)isoquinolin-3-yl]carbonyl-amino]butyl-trimethyl-azanium iodide

Systemtic Name: 4-[butan-2-yl-[1-(2-chlorophenyl)isoquinolin-3-yl]carbonyl-amino]butyl-trimethyl-azanium iodide Openeye Name: 4-[[1-(2-chlorophenyl)isoquinoline-3-carbonyl]-sec-butyl-amino]butyl-trimethyl-ammonium iodide CAS Name: 4-[butan-2-yl-[[1-(2-chlorophenyl)-3-isoquinolinyl]-oxomethyl]amino]butyl-trimethylammonium iodide IUPAC Name: 4-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]butyl-trimethylazanium iodide Traditional Name: 4-[[1-(2-chlorophenyl)isoquinoline-3-carbonyl]-sec-butyl-amino]butyl-trimethyl-ammonium iodide Formula: C27H35ClIN3O MolecularWeight: 579.94377

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N(CCCC[N+](C)(C)C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl.[I-]

Isomeric SMILES

CCC(C)N(CCCC[N+](C)(C)C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl.[I-]

InChI

InChI=1S/C27H35ClN3O.HI/c1-6-20(2)30(17-11-12-18-31(3,4)5)27(32)25-19-21-13-7-8-14-22(21)26(29-25)23-15-9-10-16-24(23)28;/h7-10,13-16,19-20H,6,11-12,17-18H2,1-5H3;1H/q+1;/p-1