1-ethyl-2-(methoxymethyl)-3,4,5,6-tetramethylpyridin-1-ium;1-ethyl-3-(methoxymethyl)-2,4,5,6-tetramethylpyridin-1-ium;1-ethyl-4-(methoxymethyl)-2,3,5,6-tetramethylpyridin-1-ium

C39H66N3O3+3 — CID 161185161

IUPAC1-ethyl-2-(methoxymethyl)-3,4,5,6-tetramethylpyridin-1-ium;1-ethyl-3-(methoxymethyl)-2,4,5,6-tetramethylpyridin-1-ium;1-ethyl-4-(methoxymethyl)-2,3,5,6-tetramethylpyridin-1-ium
SMILESCC[n+]1c(C)c(C)c(C)c(C)c1COC.CC[n+]1c(C)c(C)c(C)c(COC)c1C.CC[n+]1c(C)c(C)c(COC)c(C)c1C
InChIInChI=1S/3C13H22NO/c1-7-14-11(4)9(2)13(8-15-6)10(3)12(14)5;1-7-14-11(4)9(2)10(3)13(8-15-6)12(14)5;1-7-14-12(5)10(3)9(2)11(4)13(14)8-15-6/h3*7-8H2,1-6H3/q3*+1
InChIKeyNTPBNUPPUXPWDB-UHFFFAOYSA-N
MW624.98 g/mol
LogP7.12
Rot. Bonds9

About 1-ethyl-2-(methoxymethyl)-3,4,5,6-tetramethylpyridin-1-ium;1-ethyl-3-(methoxymethyl)-2,4,5,6-tetramethylpyridin-1-ium;1-ethyl-4-(methoxymethyl)-2,3,5,6-tetramethylpyridin-1-ium

1-ethyl-2-(methoxymethyl)-3,4,5,6-tetramethylpyridin-1-ium;1-ethyl-3-(methoxymethyl)-2,4,5,6-tetramethylpyridin-1-ium;1-ethyl-4-(methoxymethyl)-2,3,5,6-tetramethylpyridin-1-ium (PubChem CID 161185161) has the molecular formula C39H66N3O3+3 and a molecular weight of 624.98 g/mol. Its IUPAC name is 1-ethyl-2-(methoxymethyl)-3,4,5,6-tetramethylpyridin-1-ium;1-ethyl-3-(methoxymethyl)-2,4,5,6-tetramethylpyridin-1-ium;1-ethyl-4-(methoxymethyl)-2,3,5,6-tetramethylpyridin-1-ium.

Molecular Properties

Compound Name1-ethyl-2-(methoxymethyl)-3,4,5,6-tetramethylpyridin-1-ium;1-ethyl-3-(methoxymethyl)-2,4,5,6-tetramethylpyridin-1-ium;1-ethyl-4-(methoxymethyl)-2,3,5,6-tetramethylpyridin-1-ium
PubChem CID161185161
Molecular FormulaC39H66N3O3+3
Molecular Weight624.98 g/mol
Exact Mass624.51
IUPAC Name1-ethyl-2-(methoxymethyl)-3,4,5,6-tetramethylpyridin-1-ium;1-ethyl-3-(methoxymethyl)-2,4,5,6-tetramethylpyridin-1-ium;1-ethyl-4-(methoxymethyl)-2,3,5,6-tetramethylpyridin-1-ium
SMILESCC[n+]1c(C)c(C)c(C)c(C)c1COC.CC[n+]1c(C)c(C)c(C)c(COC)c1C.CC[n+]1c(C)c(C)c(COC)c(C)c1C
InChIInChI=1S/3C13H22NO/c1-7-14-11(4)9(2)13(8-15-6)10(3)12(14)5;1-7-14-11(4)9(2)10(3)13(8-15-6)12(14)5;1-7-14-12(5)10(3)9(2)11(4)13(14)8-15-6/h3*7-8H2,1-6H3/q3*+1
InChIKeyNTPBNUPPUXPWDB-UHFFFAOYSA-N
XLogP7.12
TPSA39.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.98
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethyl-2-(methoxymethyl)-3,4,5,6-tetramethylpyridin-1-ium;1-ethyl-3-(methoxymethyl)-2,4,5,6-tetramethylpyridin-1-ium;1-ethyl-4-(methoxymethyl)-2,3,5,6-tetramethylpyridin-1-ium with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(methoxymethyl)-3,4,5,6-tetramethylpyridin-1-ium;1-ethyl-3-(methoxymethyl)-2,4,5,6-tetramethylpyridin-1-ium;1-ethyl-4-(methoxymethyl)-2,3,5,6-tetramethylpyridin-1-ium?
The IUPAC name of 1-ethyl-2-(methoxymethyl)-3,4,5,6-tetramethylpyridin-1-ium;1-ethyl-3-(methoxymethyl)-2,4,5,6-tetramethylpyridin-1-ium;1-ethyl-4-(methoxymethyl)-2,3,5,6-tetramethylpyridin-1-ium (CID 161185161) is 1-ethyl-2-(methoxymethyl)-3,4,5,6-tetramethylpyridin-1-ium;1-ethyl-3-(methoxymethyl)-2,4,5,6-tetramethylpyridin-1-ium;1-ethyl-4-(methoxymethyl)-2,3,5,6-tetramethylpyridin-1-ium.
What is the SMILES notation for 1-ethyl-2-(methoxymethyl)-3,4,5,6-tetramethylpyridin-1-ium;1-ethyl-3-(methoxymethyl)-2,4,5,6-tetramethylpyridin-1-ium;1-ethyl-4-(methoxymethyl)-2,3,5,6-tetramethylpyridin-1-ium?
The canonical SMILES for 1-ethyl-2-(methoxymethyl)-3,4,5,6-tetramethylpyridin-1-ium;1-ethyl-3-(methoxymethyl)-2,4,5,6-tetramethylpyridin-1-ium;1-ethyl-4-(methoxymethyl)-2,3,5,6-tetramethylpyridin-1-ium is CC[n+]1c(C)c(C)c(C)c(C)c1COC.CC[n+]1c(C)c(C)c(C)c(COC)c1C.CC[n+]1c(C)c(C)c(COC)c(C)c1C.
What is the InChIKey of 1-ethyl-2-(methoxymethyl)-3,4,5,6-tetramethylpyridin-1-ium;1-ethyl-3-(methoxymethyl)-2,4,5,6-tetramethylpyridin-1-ium;1-ethyl-4-(methoxymethyl)-2,3,5,6-tetramethylpyridin-1-ium?
The InChIKey is NTPBNUPPUXPWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H22NO/c1-7-14-11(4)9(2)13(8-15-6)10(3)12(14)5;1-7-14-11(4)9(2)10(3)13(8-15-6)12(14)5;1-7-14-12(5)10(3)9(2)11(4)13(14)8-15-6/h3*7-8H2,1-6H3/q3*+1.
What are the key properties of 1-ethyl-2-(methoxymethyl)-3,4,5,6-tetramethylpyridin-1-ium;1-ethyl-3-(methoxymethyl)-2,4,5,6-tetramethylpyridin-1-ium;1-ethyl-4-(methoxymethyl)-2,3,5,6-tetramethylpyridin-1-ium?
1-ethyl-2-(methoxymethyl)-3,4,5,6-tetramethylpyridin-1-ium;1-ethyl-3-(methoxymethyl)-2,4,5,6-tetramethylpyridin-1-ium;1-ethyl-4-(methoxymethyl)-2,3,5,6-tetramethylpyridin-1-ium has a molecular weight of 624.98 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(methoxymethyl)-3,4,5,6-tetramethylpyridin-1-ium;1-ethyl-3-(methoxymethyl)-2,4,5,6-tetramethylpyridin-1-ium;1-ethyl-4-(methoxymethyl)-2,3,5,6-tetramethylpyridin-1-ium is sourced from PubChem (CID 161185161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).