sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate hydrate

Systemtic Name: sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate hydrate Openeye Name: sodium 4,4-bis[4-(2-quinolylmethoxy)phenyl]pentanoate hydrate CAS Name: sodium 4,4-bis[4-(2-quinolinylmethoxy)phenyl]pentanoate hydrate IUPAC Name: sodium 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate hydrate Traditional Name: sodium 4,4-bis[4-(2-quinolylmethoxy)phenyl]valerate hydrate Formula: C37H33N2NaO5 MolecularWeight: 608.65809

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)[O-])(C1=CC=C(C=C1)OCC2=NC3=CC=CC=C3C=C2)C4=CC=C(C=C4)OCC5=NC6=CC=CC=C6C=C5.O.[Na+]

Isomeric SMILES

CC(CCC(=O)[O-])(C1=CC=C(C=C1)OCC2=NC3=CC=CC=C3C=C2)C4=CC=C(C=C4)OCC5=NC6=CC=CC=C6C=C5.O.[Na+]

InChI

InChI=1S/C37H32N2O4.Na.H2O/c1-37(23-22-36(40)41,28-12-18-32(19-13-28)42-24-30-16-10-26-6-2-4-8-34(26)38-30)29-14-20-33(21-15-29)43-25-31-17-11-27-7-3-5-9-35(27)39-31;;/h2-21H,22-25H2,1H3,(H,40,41);;1H2/q;+1;/p-1