tert-butyl 2-[4-[(1-methanoyl-2-propyl-pyrrol-1-ium-1-yl)methyl]phenyl]benzoate

Systemtic Name: tert-butyl 2-[4-[(1-methanoyl-2-propyl-pyrrol-1-ium-1-yl)methyl]phenyl]benzoate Openeye Name: tert-butyl 2-[4-[(1-formyl-2-propyl-pyrrol-1-ium-1-yl)methyl]phenyl]benzoate CAS Name: 2-[4-[(1-formyl-2-propyl-1-pyrrol-1-iumyl)methyl]phenyl]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 2-[4-[(1-formyl-2-propylpyrrol-1-ium-1-yl)methyl]phenyl]benzoate Traditional Name: 2-[4-[(1-formyl-2-propyl-pyrrol-1-ium-1-yl)methyl]phenyl]benzoic acid tert-butyl ester Formula: C26H30NO3+ MolecularWeight: 404.5213

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC=C[N+]1(CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)OC(C)(C)C)C=O

Isomeric SMILES

CCCC1=CC=C[N+]1(CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)OC(C)(C)C)C=O

InChI

InChI=1S/C26H30NO3/c1-5-9-22-10-8-17-27(22,19-28)18-20-13-15-21(16-14-20)23-11-6-7-12-24(23)25(29)30-26(2,3)4/h6-8,10-17,19H,5,9,18H2,1-4H3/q+1