[2-[[8-(4-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-[2-[[7-(4-fluorophenoxy)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-3-hydroxy-4-methoxypyridin-1-ium-1-yl]acetate

C53H65F2N4O16+ — CID 123595125

About [2-[[8-(4-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-[2-[[7-(4-fluorophenoxy)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-3-hydroxy-4-methoxypyridin-1-ium-1-yl]acetate

[2-[[8-(4-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-[2-[[7-(4-fluorophenoxy)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-3-hydroxy-4-methoxypyridin-1-ium-1-yl]acetate (PubChem CID 123595125) has the molecular formula C53H65F2N4O16+ and a molecular weight of 1052.11 g/mol. Its IUPAC name is [2-[[8-(4-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-[2-[[7-(4-fluorophenoxy)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-3-hydroxy-4-methoxypyridin-1-ium-1-yl]acetate.

Molecular Properties

• Compound Name: [2-[[8-(4-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-[2-[[7-(4-fluorophenoxy)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-3-hydroxy-4-methoxypyridin-1-ium-1-yl]acetate
• PubChem CID: 123595125
• Molecular Formula: C53H65F2N4O16+
• Molecular Weight: 1052.11 g/mol
• Exact Mass: 1051.44
• IUPAC Name: [2-[[8-(4-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-[2-[[7-(4-fluorophenoxy)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-3-hydroxy-4-methoxypyridin-1-ium-1-yl]acetate
• SMILES: CCCOC1CCCC(NC(=O)c2nccc(OC)c2OCOC(=O)C[n+]2ccc(OC)c(O)c2C(=O)NC2CCCC(Oc3ccc(F)cc3)C(OCCC)C(C)OC2=O)C(=O)OC(C)C1Oc1ccc(F)cc1
• InChI: InChI=1S/C53H64F2N4O16/c1-7-27-68-41-13-9-11-37(52(64)73-32(4)48(41)75-36-21-17-34(55)18-22-36)57-50(62)44-49(40(67-6)23-25-56-44)71-30-70-43(60)29-59-26-24-39(66-5)46(61)45(59)51(63)58-38-12-10-14-42(74-35-19-15-33(54)16-20-35)47(69-28-8-2)31(3)72-53(38)65/h15-26,31-32,37-38,41-42,47-48H,7-14,27-30H2,1-6H3,(H2-,57,58,61,62,63)/p+1
• InChIKey: MCUKZCAFNQXTSM-UHFFFAOYSA-O
• XLogP: 5.86
• TPSA: 238.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.11
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[8-(4-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-[2-[[7-(4-fluorophenoxy)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-3-hydroxy-4-methoxypyridin-1-ium-1-yl]acetate?

The IUPAC name of [2-[[8-(4-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-[2-[[7-(4-fluorophenoxy)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-3-hydroxy-4-methoxypyridin-1-ium-1-yl]acetate (CID 123595125) is [2-[[8-(4-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-[2-[[7-(4-fluorophenoxy)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-3-hydroxy-4-methoxypyridin-1-ium-1-yl]acetate.

What is the SMILES notation for [2-[[8-(4-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-[2-[[7-(4-fluorophenoxy)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-3-hydroxy-4-methoxypyridin-1-ium-1-yl]acetate?

The canonical SMILES for [2-[[8-(4-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-[2-[[7-(4-fluorophenoxy)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-3-hydroxy-4-methoxypyridin-1-ium-1-yl]acetate is CCCOC1CCCC(NC(=O)c2nccc(OC)c2OCOC(=O)C[n+]2ccc(OC)c(O)c2C(=O)NC2CCCC(Oc3ccc(F)cc3)C(OCCC)C(C)OC2=O)C(=O)OC(C)C1Oc1ccc(F)cc1.

What is the InChIKey of [2-[[8-(4-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-[2-[[7-(4-fluorophenoxy)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-3-hydroxy-4-methoxypyridin-1-ium-1-yl]acetate?

The InChIKey is MCUKZCAFNQXTSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H64F2N4O16/c1-7-27-68-41-13-9-11-37(52(64)73-32(4)48(41)75-36-21-17-34(55)18-22-36)57-50(62)44-49(40(67-6)23-25-56-44)71-30-70-43(60)29-59-26-24-39(66-5)46(61)45(59)51(63)58-38-12-10-14-42(74-35-19-15-33(54)16-20-35)47(69-28-8-2)31(3)72-53(38)65/h15-26,31-32,37-38,41-42,47-48H,7-14,27-30H2,1-6H3,(H2-,57,58,61,62,63)/p+1.

What are the key properties of [2-[[8-(4-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-[2-[[7-(4-fluorophenoxy)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-3-hydroxy-4-methoxypyridin-1-ium-1-yl]acetate?

[2-[[8-(4-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-[2-[[7-(4-fluorophenoxy)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-3-hydroxy-4-methoxypyridin-1-ium-1-yl]acetate has a molecular weight of 1052.11 g/mol, XLogP of 5.86, 21 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[8-(4-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-[2-[[7-(4-fluorophenoxy)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-3-hydroxy-4-methoxypyridin-1-ium-1-yl]acetate is sourced from PubChem (CID 123595125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).