ethyl 2-phenethyl-1H-benzimidazole-4-carboxylate; 4-methylbenzenesulfonic acid

Systemtic Name: ethyl 2-phenethyl-1H-benzimidazole-4-carboxylate; 4-methylbenzenesulfonic acid Openeye Name: ethyl 2-phenethyl-1H-benzimidazole-4-carboxylate; 4-methylbenzenesulfonic acid CAS Name: 4-methylbenzenesulfonic acid; 2-phenethyl-1H-benzimidazole-4-carboxylic acid ethyl ester IUPAC Name: ethyl 2-phenethyl-1H-benzimidazole-4-carboxylate; 4-methylbenzenesulfonic acid Traditional Name: 2-phenethyl-1H-benzimidazole-4-carboxylic acid ethyl ester; tosylic acid Formula: C25H26N2O5S MolecularWeight: 466.54934

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C2C(=CC=C1)NC(=N2)CCC3=CC=CC=C3.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCOC(=O)C1=C2C(=CC=C1)NC(=N2)CCC3=CC=CC=C3.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C18H18N2O2.C7H8O3S/c1-2-22-18(21)14-9-6-10-15-17(14)20-16(19-15)12-11-13-7-4-3-5-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-10H,2,11-12H2,1H3,(H,19,20);2-5H,1H3,(H,8,9,10)