4-[3-[methyl-(1-oxidanidylpyridin-1-ium-2-yl)amino]propyl]-7-(2-phenylbutyl)-1,4-benzoxazin-3-one

Systemtic Name: 4-[3-[methyl-(1-oxidanidylpyridin-1-ium-2-yl)amino]propyl]-7-(2-phenylbutyl)-1,4-benzoxazin-3-one Openeye Name: 4-[3-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]propyl]-7-(2-phenylbutyl)-1,4-benzoxazin-3-one CAS Name: 4-[3-[methyl-(1-oxido-2-pyridin-1-iumyl)amino]propyl]-7-(2-phenylbutyl)-1,4-benzoxazin-3-one IUPAC Name: 4-[3-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]propyl]-7-(2-phenylbutyl)-1,4-benzoxazin-3-one Traditional Name: 4-[3-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]propyl]-7-(2-phenylbutyl)-1,4-benzoxazin-3-one Formula: C27H31N3O3 MolecularWeight: 445.55334

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC1=CC2=C(C=C1)N(C(=O)CO2)CCCN(C)C3=CC=CC=[N+]3[O-])C4=CC=CC=C4

Isomeric SMILES

CCC(CC1=CC2=C(C=C1)N(C(=O)CO2)CCCN(C)C3=CC=CC=[N+]3[O-])C4=CC=CC=C4

InChI

InChI=1S/C27H31N3O3/c1-3-22(23-10-5-4-6-11-23)18-21-13-14-24-25(19-21)33-20-27(31)29(24)16-9-15-28(2)26-12-7-8-17-30(26)32/h4-8,10-14,17,19,22H,3,9,15-16,18,20H2,1-2H3