2-[1-tert-butyl-4-[4-(4-cyanophenyl)piperazin-1-yl]-3-(3-methoxy-3-oxidanylidene-propyl)piperidin-1-ium-1-yl]propanoic acid

Systemtic Name: 2-[1-tert-butyl-4-[4-(4-cyanophenyl)piperazin-1-yl]-3-(3-methoxy-3-oxidanylidene-propyl)piperidin-1-ium-1-yl]propanoic acid Openeye Name: 2-[1-tert-butyl-4-[4-(4-cyanophenyl)piperazin-1-yl]-3-(3-methoxy-3-oxo-propyl)piperidin-1-ium-1-yl]propanoic acid CAS Name: 2-[1-tert-butyl-4-[4-(4-cyanophenyl)-1-piperazinyl]-3-(3-methoxy-3-oxopropyl)-1-piperidin-1-iumyl]propanoic acid IUPAC Name: 2-[1-tert-butyl-4-[4-(4-cyanophenyl)piperazin-1-yl]-3-(3-methoxy-3-oxopropyl)piperidin-1-ium-1-yl]propanoic acid Traditional Name: 2-[1-tert-butyl-4-[4-(4-cyanophenyl)piperazino]-3-(3-keto-3-methoxy-propyl)piperidin-1-ium-1-yl]propionic acid Formula: C27H41N4O4+ MolecularWeight: 485.63884

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)[N+]1(CCC(C(C1)CCC(=O)OC)N2CCN(CC2)C3=CC=C(C=C3)C#N)C(C)(C)C

Isomeric SMILES

CC(C(=O)O)[N+]1(CCC(C(C1)CCC(=O)OC)N2CCN(CC2)C3=CC=C(C=C3)C#N)C(C)(C)C

InChI

InChI=1S/C27H40N4O4/c1-20(26(33)34)31(27(2,3)4)17-12-24(22(19-31)8-11-25(32)35-5)30-15-13-29(14-16-30)23-9-6-21(18-28)7-10-23/h6-7,9-10,20,22,24H,8,11-17,19H2,1-5H3/p+1