2-[1-[2-(6-methoxy-3-oxidanylidene-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-ium-1-yl]propanoic acid

Systemtic Name: 2-[1-[2-(6-methoxy-3-oxidanylidene-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-ium-1-yl]propanoic acid Openeye Name: 2-[1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-ium-1-yl]propanoic acid CAS Name: 2-[1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]-1-piperazin-1-iumyl]propanoic acid IUPAC Name: 2-[1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-ium-1-yl]propanoic acid Traditional Name: 2-[1-[2-(3-keto-6-methoxy-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-4-(2,3,4-trimethoxybenzyl)piperazin-1-ium-1-yl]propionic acid Formula: C27H37N3O8+2 MolecularWeight: 531.59798

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)[N+]1(CCN(CC1)CC2=C(C(=C(C=C2)OC)OC)OC)CCC3[N+](=O)C4=C(O3)C=C(C=C4)OC

Isomeric SMILES

CC(C(=O)O)[N+]1(CCN(CC1)CC2=C(C(=C(C=C2)OC)OC)OC)CCC3[N+](=O)C4=C(O3)C=C(C=C4)OC

InChI

InChI=1S/C27H36N3O8/c1-18(27(31)32)30(13-10-24-29(33)21-8-7-20(34-2)16-23(21)38-24)14-11-28(12-15-30)17-19-6-9-22(35-3)26(37-5)25(19)36-4/h6-9,16,18,24H,10-15,17H2,1-5H3/q+1/p+1