2-[[(2R)-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide

Systemtic Name: 2-[[(2R)-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide Openeye Name: 2-[[(2R)-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide CAS Name: 2-[[(2R)-2-[(2R)-2-(4-methoxyphenyl)-1-azepan-1-iumyl]-1-oxopropyl]amino]-3-thiophenecarboxamide IUPAC Name: 2-[[(2R)-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide Traditional Name: 2-[[(2R)-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide Formula: C21H28N3O3S+ MolecularWeight: 402.53032

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=C(C=CS1)C(=O)N)[NH+]2CCCCCC2C3=CC=C(C=C3)OC

Isomeric SMILES

C[C@H](C(=O)NC1=C(C=CS1)C(=O)N)[NH+]2CCCCC[C@@H]2C3=CC=C(C=C3)OC

InChI

InChI=1S/C21H27N3O3S/c1-14(20(26)23-21-17(19(22)25)11-13-28-21)24-12-5-3-4-6-18(24)15-7-9-16(27-2)10-8-15/h7-11,13-14,18H,3-6,12H2,1-2H3,(H2,22,25)(H,23,26)/p+1/t14-,18-/m1/s1