[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium

Systemtic Name: [(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium Openeye Name: [(1S)-1-(4-isopropylphenyl)-2-methyl-propyl]-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ammonium CAS Name: [(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ammonium IUPAC Name: [(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium Traditional Name: [(1S)-2-methyl-1-p-cumenyl-propyl]-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ammonium Formula: C22H29N2O4+ MolecularWeight: 385.47666

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)C(C(C)C)[NH2+]CC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

Isomeric SMILES

CC(C)C1=CC=C(C=C1)[C@H](C(C)C)[NH2+]CC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

InChI

InChI=1S/C22H28N2O4/c1-14(2)16-5-7-17(8-6-16)21(15(3)4)23-11-18-9-20(24(25)26)10-19-12-27-13-28-22(18)19/h5-10,14-15,21,23H,11-13H2,1-4H3/p+1/t21-/m0/s1