4-[[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylazaniumyl]methyl]benzoate

Systemtic Name: 4-[[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylazaniumyl]methyl]benzoate Openeye Name: 4-[[[3-methoxy-4-(2-thienylmethoxy)phenyl]methylammonio]methyl]benzoate CAS Name: 4-[[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylammonio]methyl]benzoate IUPAC Name: 4-[[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylazaniumyl]methyl]benzoate Traditional Name: 4-[[[3-methoxy-4-(2-thenyloxy)benzyl]ammonio]methyl]benzoate Formula: C21H21NO4S MolecularWeight: 383.46074

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C[NH2+]CC2=CC=C(C=C2)C(=O)[O-])OCC3=CC=CS3

Isomeric SMILES

COC1=C(C=CC(=C1)C[NH2+]CC2=CC=C(C=C2)C(=O)[O-])OCC3=CC=CS3

InChI

InChI=1S/C21H21NO4S/c1-25-20-11-16(6-9-19(20)26-14-18-3-2-10-27-18)13-22-12-15-4-7-17(8-5-15)21(23)24/h2-11,22H,12-14H2,1H3,(H,23,24)