3-[[3-butoxy-5-(2-methylpropyl)-4-oxidanidyl-6-phenylmethoxy-pyrazin-4-ium-2-yl]methyl]-1H-indole

Systemtic Name: 3-[[3-butoxy-5-(2-methylpropyl)-4-oxidanidyl-6-phenylmethoxy-pyrazin-4-ium-2-yl]methyl]-1H-indole Openeye Name: 3-[(6-benzyloxy-3-butoxy-5-isobutyl-4-oxido-pyrazin-4-ium-2-yl)methyl]-1H-indole CAS Name: 3-[[3-butoxy-5-(2-methylpropyl)-4-oxido-6-phenylmethoxy-2-pyrazin-4-iumyl]methyl]-1H-indole IUPAC Name: 3-[[3-butoxy-5-(2-methylpropyl)-4-oxido-6-phenylmethoxypyrazin-4-ium-2-yl]methyl]-1H-indole Traditional Name: 3-[(6-benzoxy-3-butoxy-5-isobutyl-4-oxido-pyrazin-4-ium-2-yl)methyl]-1H-indole Formula: C28H33N3O3 MolecularWeight: 459.57992

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(N=C(C(=[N+]1[O-])CC(C)C)OCC2=CC=CC=C2)CC3=CNC4=CC=CC=C43

Isomeric SMILES

CCCCOC1=C(N=C(C(=[N+]1[O-])CC(C)C)OCC2=CC=CC=C2)CC3=CNC4=CC=CC=C43

InChI

InChI=1S/C28H33N3O3/c1-4-5-15-33-28-25(17-22-18-29-24-14-10-9-13-23(22)24)30-27(26(31(28)32)16-20(2)3)34-19-21-11-7-6-8-12-21/h6-14,18,20,29H,4-5,15-17,19H2,1-3H3