2-(4-tert-butylphenyl)ethyl-[3-[5-(4-carboxyphenyl)-2-cyano-phenoxy]-2-oxidanyl-propyl]-dimethyl-azanium

Systemtic Name: 2-(4-tert-butylphenyl)ethyl-[3-[5-(4-carboxyphenyl)-2-cyano-phenoxy]-2-oxidanyl-propyl]-dimethyl-azanium Openeye Name: 2-(4-tert-butylphenyl)ethyl-[3-[5-(4-carboxyphenyl)-2-cyano-phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium CAS Name: 2-(4-tert-butylphenyl)ethyl-[3-[5-(4-carboxyphenyl)-2-cyanophenoxy]-2-hydroxypropyl]-dimethylammonium IUPAC Name: 2-(4-tert-butylphenyl)ethyl-[3-[5-(4-carboxyphenyl)-2-cyanophenoxy]-2-hydroxypropyl]-dimethylazanium Traditional Name: 2-(4-tert-butylphenyl)ethyl-[3-[5-(4-carboxyphenyl)-2-cyano-phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium Formula: C31H37N2O4+ MolecularWeight: 501.63648

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)CC[N+](C)(C)CC(COC2=C(C=CC(=C2)C3=CC=C(C=C3)C(=O)O)C#N)O

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)CC[N+](C)(C)CC(COC2=C(C=CC(=C2)C3=CC=C(C=C3)C(=O)O)C#N)O

InChI

InChI=1S/C31H36N2O4/c1-31(2,3)27-14-6-22(7-15-27)16-17-33(4,5)20-28(34)21-37-29-18-25(12-13-26(29)19-32)23-8-10-24(11-9-23)30(35)36/h6-15,18,28,34H,16-17,20-21H2,1-5H3/p+1