diethyl 4-[1-[[3-[[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-2,6-dimethylpyridine-3,5-dicarboxylate

C44H48N4O8+2 — CID 144809020

IUPACdiethyl 4-[1-[[3-[[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cc[n+](Cc2cccc(C[n+]3ccc(-c4c(C(=O)OCC)c(C)nc(C)c4C(=O)OCC)cc3)c2)cc1
InChIInChI=1S/C44H48N4O8/c1-9-53-41(49)35-27(5)45-28(6)36(42(50)54-10-2)39(35)33-16-20-47(21-17-33)25-31-14-13-15-32(24-31)26-48-22-18-34(19-23-48)40-37(43(51)55-11-3)29(7)46-30(8)38(40)44(52)56-12-4/h13-24H,9-12,25-26H2,1-8H3/q+2
InChIKeyHALJQAHYSWRPFY-UHFFFAOYSA-N
MW760.89 g/mol
LogP6.42
Rot. Bonds14

About diethyl 4-[1-[[3-[[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-2,6-dimethylpyridine-3,5-dicarboxylate

diethyl 4-[1-[[3-[[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-2,6-dimethylpyridine-3,5-dicarboxylate (PubChem CID 144809020) has the molecular formula C44H48N4O8+2 and a molecular weight of 760.89 g/mol. Its IUPAC name is diethyl 4-[1-[[3-[[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-2,6-dimethylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[1-[[3-[[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-2,6-dimethylpyridine-3,5-dicarboxylate
PubChem CID144809020
Molecular FormulaC44H48N4O8+2
Molecular Weight760.89 g/mol
Exact Mass760.35
IUPAC Namediethyl 4-[1-[[3-[[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cc[n+](Cc2cccc(C[n+]3ccc(-c4c(C(=O)OCC)c(C)nc(C)c4C(=O)OCC)cc3)c2)cc1
InChIInChI=1S/C44H48N4O8/c1-9-53-41(49)35-27(5)45-28(6)36(42(50)54-10-2)39(35)33-16-20-47(21-17-33)25-31-14-13-15-32(24-31)26-48-22-18-34(19-23-48)40-37(43(51)55-11-3)29(7)46-30(8)38(40)44(52)56-12-4/h13-24H,9-12,25-26H2,1-8H3/q+2
InChIKeyHALJQAHYSWRPFY-UHFFFAOYSA-N
XLogP6.42
TPSA138.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.89
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze diethyl 4-[1-[[3-[[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-2,6-dimethylpyridine-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[1-[[3-[[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-2,6-dimethylpyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[1-[[3-[[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-2,6-dimethylpyridine-3,5-dicarboxylate (CID 144809020) is diethyl 4-[1-[[3-[[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-2,6-dimethylpyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[1-[[3-[[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-2,6-dimethylpyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[1-[[3-[[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-2,6-dimethylpyridine-3,5-dicarboxylate is CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cc[n+](Cc2cccc(C[n+]3ccc(-c4c(C(=O)OCC)c(C)nc(C)c4C(=O)OCC)cc3)c2)cc1.
What is the InChIKey of diethyl 4-[1-[[3-[[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-2,6-dimethylpyridine-3,5-dicarboxylate?
The InChIKey is HALJQAHYSWRPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N4O8/c1-9-53-41(49)35-27(5)45-28(6)36(42(50)54-10-2)39(35)33-16-20-47(21-17-33)25-31-14-13-15-32(24-31)26-48-22-18-34(19-23-48)40-37(43(51)55-11-3)29(7)46-30(8)38(40)44(52)56-12-4/h13-24H,9-12,25-26H2,1-8H3/q+2.
What are the key properties of diethyl 4-[1-[[3-[[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-2,6-dimethylpyridine-3,5-dicarboxylate?
diethyl 4-[1-[[3-[[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-2,6-dimethylpyridine-3,5-dicarboxylate has a molecular weight of 760.89 g/mol, XLogP of 6.42, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[1-[[3-[[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-2,6-dimethylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 144809020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).