4-[2-(tert-butylamino)-1-oxidanyl-ethyl]-2-(hydroxymethyl)phenol; ethanolate; hexanedioic acid

Systemtic Name: 4-[2-(tert-butylamino)-1-oxidanyl-ethyl]-2-(hydroxymethyl)phenol; ethanolate; hexanedioic acid Openeye Name: adipic acid; 4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol; ethanolate CAS Name: 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; ethanolate; hexanedioic acid IUPAC Name: 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; ethanolate; hexanedioic acid Traditional Name: adipic acid; 4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-methylol-phenol; ethanolate Formula: C23H41NO9-2 MolecularWeight: 475.57294

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Descriptors Computed from Structure

Canonical SMILES:

CC[O-].CC[O-].CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.C(CCC(=O)O)CC(=O)O

Isomeric SMILES

CC[O-].CC[O-].CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.C(CCC(=O)O)CC(=O)O

InChI

InChI=1S/C13H21NO3.C6H10O4.2C2H5O/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;7-5(8)3-1-2-4-6(9)10;2*1-2-3/h4-6,12,14-17H,7-8H2,1-3H3;1-4H2,(H,7,8)(H,9,10);2*2H2,1H3/q;;2*-1