ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate

C39H48N3O6+3 — CID 11650888

About ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate

ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate (PubChem CID 11650888) has the molecular formula C39H48N3O6+3 and a molecular weight of 654.83 g/mol. Its IUPAC name is ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate
• PubChem CID: 11650888
• Molecular Formula: C39H48N3O6+3
• Molecular Weight: 654.83 g/mol
• Exact Mass: 654.35
• IUPAC Name: ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate
• SMILES: CCOC(=O)c1ccc[n+](Cc2c(CC)c(C[n+]3cccc(C(=O)OCC)c3)c(CC)c(C[n+]3cccc(C(=O)OCC)c3)c2CC)c1
• InChI: InChI=1S/C39H48N3O6/c1-7-31-34(25-40-19-13-16-28(22-40)37(43)46-10-4)32(8-2)36(27-42-21-15-18-30(24-42)39(45)48-12-6)33(9-3)35(31)26-41-20-14-17-29(23-41)38(44)47-11-5/h13-24H,7-12,25-27H2,1-6H3/q+3
• InChIKey: MJZSKRPLRRFQTB-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 90.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.83
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate?

The IUPAC name of ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate (CID 11650888) is ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate.

What is the SMILES notation for ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate?

The canonical SMILES for ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate is CCOC(=O)c1ccc[n+](Cc2c(CC)c(C[n+]3cccc(C(=O)OCC)c3)c(CC)c(C[n+]3cccc(C(=O)OCC)c3)c2CC)c1.

What is the InChIKey of ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate?

The InChIKey is MJZSKRPLRRFQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N3O6/c1-7-31-34(25-40-19-13-16-28(22-40)37(43)46-10-4)32(8-2)36(27-42-21-15-18-30(24-42)39(45)48-12-6)33(9-3)35(31)26-41-20-14-17-29(23-41)38(44)47-11-5/h13-24H,7-12,25-27H2,1-6H3/q+3.

What are the key properties of ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate?

ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate has a molecular weight of 654.83 g/mol, XLogP of 4.91, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 11650888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).