N-[(E)-heptylideneamino]-1-methyl-pyridin-1-ium-3-carboxamide; 4-methylbenzenesulfonic acid

Systemtic Name: N-[(E)-heptylideneamino]-1-methyl-pyridin-1-ium-3-carboxamide; 4-methylbenzenesulfonic acid Openeye Name: N-[(E)-heptylideneamino]-1-methyl-pyridin-1-ium-3-carboxamide; 4-methylbenzenesulfonic acid CAS Name: N-[(E)-heptylideneamino]-1-methyl-3-pyridin-1-iumcarboxamide; 4-methylbenzenesulfonic acid IUPAC Name: N-[(E)-heptylideneamino]-1-methylpyridin-1-ium-3-carboxamide; 4-methylbenzenesulfonic acid Traditional Name: N-[(E)-heptylideneamino]-1-methyl-pyridin-1-ium-3-carboxamide; tosylic acid Formula: C21H30N3O4S+ MolecularWeight: 420.5456

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC=NNC(=O)C1=C[N+](=CC=C1)C.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCCCCC/C=N/NC(=O)C1=C[N+](=CC=C1)C.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C14H21N3O.C7H8O3S/c1-3-4-5-6-7-10-15-16-14(18)13-9-8-11-17(2)12-13;1-6-2-4-7(5-3-6)11(8,9)10/h8-12H,3-7H2,1-2H3;2-5H,1H3,(H,8,9,10)/p+1/b15-10+;