[[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-oxidanidyl-(1-pyridin-4-ylpropan-2-yl)azaniumyl]methanoate

Systemtic Name: [[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-oxidanidyl-(1-pyridin-4-ylpropan-2-yl)azaniumyl]methanoate Openeye Name: [[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-[1-methyl-2-(4-pyridyl)ethyl]-oxido-ammonio]formate CAS Name: [oxido-[4-[3-[4-(1-oxohexyl)phenoxy]propyl]-1-piperazinyl]-(1-pyridin-4-ylpropan-2-yl)ammonio]formate IUPAC Name: [[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-oxido-(1-pyridin-4-ylpropan-2-yl)azaniumyl]formate Traditional Name: [[4-[3-(4-caproylphenoxy)propyl]piperazino]-[1-methyl-2-(4-pyridyl)ethyl]-oxido-ammonio]formate Formula: C28H39N4O5- MolecularWeight: 511.63306

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)C1=CC=C(C=C1)OCCCN2CCN(CC2)[N+](C(C)CC3=CC=NC=C3)(C(=O)[O-])[O-]

Isomeric SMILES

CCCCCC(=O)C1=CC=C(C=C1)OCCCN2CCN(CC2)[N+](C(C)CC3=CC=NC=C3)(C(=O)[O-])[O-]

InChI

InChI=1S/C28H40N4O5/c1-3-4-5-7-27(33)25-8-10-26(11-9-25)37-21-6-16-30-17-19-31(20-18-30)32(36,28(34)35)23(2)22-24-12-14-29-15-13-24/h8-15,23H,3-7,16-22H2,1-2H3,(H,34,35)/p-1