4-[[[3-chloranyl-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylazaniumyl]methyl]benzoate

Systemtic Name: 4-[[[3-chloranyl-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylazaniumyl]methyl]benzoate Openeye Name: 4-[[[3-chloro-5-methoxy-4-(2-thienylmethoxy)phenyl]methylammonio]methyl]benzoate CAS Name: 4-[[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylammonio]methyl]benzoate IUPAC Name: 4-[[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylazaniumyl]methyl]benzoate Traditional Name: 4-[[[3-chloro-5-methoxy-4-(2-thenyloxy)benzyl]ammonio]methyl]benzoate Formula: C21H20ClNO4S MolecularWeight: 417.9058

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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-])Cl)OCC3=CC=CS3

Isomeric SMILES

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

InChI

InChI=1S/C21H20ClNO4S/c1-26-19-10-15(9-18(22)20(19)27-13-17-3-2-8-28-17)12-23-11-14-4-6-16(7-5-14)21(24)25/h2-10,23H,11-13H2,1H3,(H,24,25)