4-methylbenzenesulfonate; 1-methylquinolin-1-ium-2-carbaldehyde; hydrate

Systemtic Name: 4-methylbenzenesulfonate; 1-methylquinolin-1-ium-2-carbaldehyde; hydrate Openeye Name: 4-methylbenzenesulfonate; 1-methylquinolin-1-ium-2-carbaldehyde; hydrate CAS Name: 4-methylbenzenesulfonate; 1-methyl-2-quinolin-1-iumcarboxaldehyde; hydrate IUPAC Name: 4-methylbenzenesulfonate; 1-methylquinolin-1-ium-2-carbaldehyde; hydrate Traditional Name: 1-methylquinolin-1-ium-2-carbaldehyde tosylate hydrate Formula: C18H19NO5S MolecularWeight: 361.41216

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(C=CC2=CC=CC=C21)C=O.O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(C=CC2=CC=CC=C21)C=O.O

InChI

InChI=1S/C11H10NO.C7H8O3S.H2O/c1-12-10(8-13)7-6-9-4-2-3-5-11(9)12;1-6-2-4-7(5-3-6)11(8,9)10;/h2-8H,1H3;2-5H,1H3,(H,8,9,10);1H2/q+1;;/p-1