1-[3-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]-4-methoxy-phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium ethanoate

Systemtic Name: 1-[3-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]-4-methoxy-phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium ethanoate Openeye Name: 6-benzyloxy-1-[3-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]-4-methoxy-phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate CAS Name: 1-[3-[(3,5-dimethyl-4-nitro-1-pyrazolyl)methyl]-4-methoxyphenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate IUPAC Name: 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate Traditional Name: 6-benzoxy-1-[3-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]-4-methoxy-phenyl]-2,3,4,9-tetrahydro-1H-$b-carbolin-2-ium acetate Formula: C33H35N5O6 MolecularWeight: 597.6609

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC2=C(C=CC(=C2)C3C4=C(CC[NH2+]3)C5=C(N4)C=CC(=C5)OCC6=CC=CC=C6)OC)C)[N+](=O)[O-].CC(=O)[O-]

Isomeric SMILES

CC1=C(C(=NN1CC2=C(C=CC(=C2)C3C4=C(CC[NH2+]3)C5=C(N4)C=CC(=C5)OCC6=CC=CC=C6)OC)C)[N+](=O)[O-].CC(=O)[O-]

InChI

InChI=1S/C31H31N5O4.C2H4O2/c1-19-31(36(37)38)20(2)35(34-19)17-23-15-22(9-12-28(23)39-3)29-30-25(13-14-32-29)26-16-24(10-11-27(26)33-30)40-18-21-7-5-4-6-8-21;1-2(3)4/h4-12,15-16,29,32-33H,13-14,17-18H2,1-3H3;1H3,(H,3,4)