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

C42H48N4O4+2 — CID 122449404

IUPACethyl 4-[1-[[3-[[4-(3-ethoxycarbonyl-5-ethyl-2,6-dimethyl-4-pyridinyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-5-ethyl-2,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc(C)c(CC)c1-c1cc[n+](Cc2cccc(C[n+]3ccc(-c4c(CC)c(C)nc(C)c4C(=O)OCC)cc3)c2)cc1
InChIInChI=1S/C42H48N4O4/c1-9-35-27(5)43-29(7)37(41(47)49-11-3)39(35)33-16-20-45(21-17-33)25-31-14-13-15-32(24-31)26-46-22-18-34(19-23-46)40-36(10-2)28(6)44-30(8)38(40)42(48)50-12-4/h13-24H,9-12,25-26H2,1-8H3/q+2
InChIKeyYIDBRMFHCDGBLL-UHFFFAOYSA-N
MW672.87 g/mol
LogP7.19
Rot. Bonds12

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

ethyl 4-[1-[[3-[[4-(3-ethoxycarbonyl-5-ethyl-2,6-dimethyl-4-pyridinyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-5-ethyl-2,6-dimethylpyridine-3-carboxylate (PubChem CID 122449404) has the molecular formula C42H48N4O4+2 and a molecular weight of 672.87 g/mol. Its IUPAC name is ethyl 4-[1-[[3-[[4-(3-ethoxycarbonyl-5-ethyl-2,6-dimethyl-4-pyridinyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-5-ethyl-2,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[[3-[[4-(3-ethoxycarbonyl-5-ethyl-2,6-dimethyl-4-pyridinyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-5-ethyl-2,6-dimethylpyridine-3-carboxylate
PubChem CID122449404
Molecular FormulaC42H48N4O4+2
Molecular Weight672.87 g/mol
Exact Mass672.37
IUPAC Nameethyl 4-[1-[[3-[[4-(3-ethoxycarbonyl-5-ethyl-2,6-dimethyl-4-pyridinyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-5-ethyl-2,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc(C)c(CC)c1-c1cc[n+](Cc2cccc(C[n+]3ccc(-c4c(CC)c(C)nc(C)c4C(=O)OCC)cc3)c2)cc1
InChIInChI=1S/C42H48N4O4/c1-9-35-27(5)43-29(7)37(41(47)49-11-3)39(35)33-16-20-45(21-17-33)25-31-14-13-15-32(24-31)26-46-22-18-34(19-23-46)40-36(10-2)28(6)44-30(8)38(40)42(48)50-12-4/h13-24H,9-12,25-26H2,1-8H3/q+2
InChIKeyYIDBRMFHCDGBLL-UHFFFAOYSA-N
XLogP7.19
TPSA86.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[[3-[[4-(3-ethoxycarbonyl-5-ethyl-2,6-dimethyl-4-pyridinyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-5-ethyl-2,6-dimethylpyridine-3-carboxylate?
The IUPAC name of ethyl 4-[1-[[3-[[4-(3-ethoxycarbonyl-5-ethyl-2,6-dimethyl-4-pyridinyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-5-ethyl-2,6-dimethylpyridine-3-carboxylate (CID 122449404) is ethyl 4-[1-[[3-[[4-(3-ethoxycarbonyl-5-ethyl-2,6-dimethyl-4-pyridinyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-5-ethyl-2,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[1-[[3-[[4-(3-ethoxycarbonyl-5-ethyl-2,6-dimethyl-4-pyridinyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-5-ethyl-2,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[1-[[3-[[4-(3-ethoxycarbonyl-5-ethyl-2,6-dimethyl-4-pyridinyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-5-ethyl-2,6-dimethylpyridine-3-carboxylate is CCOC(=O)c1c(C)nc(C)c(CC)c1-c1cc[n+](Cc2cccc(C[n+]3ccc(-c4c(CC)c(C)nc(C)c4C(=O)OCC)cc3)c2)cc1.
What is the InChIKey of ethyl 4-[1-[[3-[[4-(3-ethoxycarbonyl-5-ethyl-2,6-dimethyl-4-pyridinyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-5-ethyl-2,6-dimethylpyridine-3-carboxylate?
The InChIKey is YIDBRMFHCDGBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O4/c1-9-35-27(5)43-29(7)37(41(47)49-11-3)39(35)33-16-20-45(21-17-33)25-31-14-13-15-32(24-31)26-46-22-18-34(19-23-46)40-36(10-2)28(6)44-30(8)38(40)42(48)50-12-4/h13-24H,9-12,25-26H2,1-8H3/q+2.
What are the key properties of ethyl 4-[1-[[3-[[4-(3-ethoxycarbonyl-5-ethyl-2,6-dimethyl-4-pyridinyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-5-ethyl-2,6-dimethylpyridine-3-carboxylate?
ethyl 4-[1-[[3-[[4-(3-ethoxycarbonyl-5-ethyl-2,6-dimethyl-4-pyridinyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-5-ethyl-2,6-dimethylpyridine-3-carboxylate has a molecular weight of 672.87 g/mol, XLogP of 7.19, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[[3-[[4-(3-ethoxycarbonyl-5-ethyl-2,6-dimethyl-4-pyridinyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-5-ethyl-2,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 122449404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).