3-methylphenol; 2-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanoylamino]ethanoate; hydrate

Systemtic Name: 3-methylphenol; 2-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanoylamino]ethanoate; hydrate Openeye Name: m-cresol; 2-[[2-(2,4,6-triphenylpyridin-1-ium-1-yl)acetyl]amino]acetate; hydrate CAS Name: 3-methylphenol; 2-[[1-oxo-2-(2,4,6-triphenyl-1-pyridin-1-iumyl)ethyl]amino]acetate; hydrate IUPAC Name: 3-methylphenol; 2-[[2-(2,4,6-triphenylpyridin-1-ium-1-yl)acetyl]amino]acetate; hydrate Traditional Name: m-cresol; 2-[[2-(2,4,6-triphenylpyridin-1-ium-1-yl)acetyl]amino]acetate; hydrate Formula: C34H32N2O5 MolecularWeight: 548.62828

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)O.C1=CC=C(C=C1)C2=CC(=[N+](C(=C2)C3=CC=CC=C3)CC(=O)NCC(=O)[O-])C4=CC=CC=C4.O

Isomeric SMILES

CC1=CC(=CC=C1)O.C1=CC=C(C=C1)C2=CC(=[N+](C(=C2)C3=CC=CC=C3)CC(=O)NCC(=O)[O-])C4=CC=CC=C4.O

InChI

InChI=1S/C27H22N2O3.C7H8O.H2O/c30-26(28-18-27(31)32)19-29-24(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-25(29)22-14-8-3-9-15-22;1-6-3-2-4-7(8)5-6;/h1-17H,18-19H2,(H-,28,30,31,32);2-5,8H,1H3;1H2