4-ethyl-4-methylmorpholin-4-ium;1-ethyl-1-methylpiperidin-1-ium;methyl carbonate

C19H40N2O7 — CID 140749769

IUPAC4-ethyl-4-methylmorpholin-4-ium;1-ethyl-1-methylpiperidin-1-ium;methyl carbonate
SMILESCC[N+]1(C)CCCCC1.CC[N+]1(C)CCOCC1.COC(=O)[O-].COC(=O)[O-]
InChIInChI=1S/C8H18N.C7H16NO.2C2H4O3/c1-3-9(2)7-5-4-6-8-9;1-3-8(2)4-6-9-7-5-8;2*1-5-2(3)4/h3-8H2,1-2H3;3-7H2,1-2H3;2*1H3,(H,3,4)/q2*+1;;/p-2
InChIKeyYYLXLUZSRQOANO-UHFFFAOYSA-L
MW408.54 g/mol
LogP0.07
Rot. Bonds2

About 4-ethyl-4-methylmorpholin-4-ium;1-ethyl-1-methylpiperidin-1-ium;methyl carbonate

4-ethyl-4-methylmorpholin-4-ium;1-ethyl-1-methylpiperidin-1-ium;methyl carbonate (PubChem CID 140749769) has the molecular formula C19H40N2O7 and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-ethyl-4-methylmorpholin-4-ium;1-ethyl-1-methylpiperidin-1-ium;methyl carbonate.

Molecular Properties

Compound Name4-ethyl-4-methylmorpholin-4-ium;1-ethyl-1-methylpiperidin-1-ium;methyl carbonate
PubChem CID140749769
Molecular FormulaC19H40N2O7
Molecular Weight408.54 g/mol
Exact Mass408.28
IUPAC Name4-ethyl-4-methylmorpholin-4-ium;1-ethyl-1-methylpiperidin-1-ium;methyl carbonate
SMILESCC[N+]1(C)CCCCC1.CC[N+]1(C)CCOCC1.COC(=O)[O-].COC(=O)[O-]
InChIInChI=1S/C8H18N.C7H16NO.2C2H4O3/c1-3-9(2)7-5-4-6-8-9;1-3-8(2)4-6-9-7-5-8;2*1-5-2(3)4/h3-8H2,1-2H3;3-7H2,1-2H3;2*1H3,(H,3,4)/q2*+1;;/p-2
InChIKeyYYLXLUZSRQOANO-UHFFFAOYSA-L
XLogP0.07
TPSA107.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-methylmorpholin-4-ium;1-ethyl-1-methylpiperidin-1-ium;methyl carbonate?
The IUPAC name of 4-ethyl-4-methylmorpholin-4-ium;1-ethyl-1-methylpiperidin-1-ium;methyl carbonate (CID 140749769) is 4-ethyl-4-methylmorpholin-4-ium;1-ethyl-1-methylpiperidin-1-ium;methyl carbonate.
What is the SMILES notation for 4-ethyl-4-methylmorpholin-4-ium;1-ethyl-1-methylpiperidin-1-ium;methyl carbonate?
The canonical SMILES for 4-ethyl-4-methylmorpholin-4-ium;1-ethyl-1-methylpiperidin-1-ium;methyl carbonate is CC[N+]1(C)CCCCC1.CC[N+]1(C)CCOCC1.COC(=O)[O-].COC(=O)[O-].
What is the InChIKey of 4-ethyl-4-methylmorpholin-4-ium;1-ethyl-1-methylpiperidin-1-ium;methyl carbonate?
The InChIKey is YYLXLUZSRQOANO-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H18N.C7H16NO.2C2H4O3/c1-3-9(2)7-5-4-6-8-9;1-3-8(2)4-6-9-7-5-8;2*1-5-2(3)4/h3-8H2,1-2H3;3-7H2,1-2H3;2*1H3,(H,3,4)/q2*+1;;/p-2.
What are the key properties of 4-ethyl-4-methylmorpholin-4-ium;1-ethyl-1-methylpiperidin-1-ium;methyl carbonate?
4-ethyl-4-methylmorpholin-4-ium;1-ethyl-1-methylpiperidin-1-ium;methyl carbonate has a molecular weight of 408.54 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methylmorpholin-4-ium;1-ethyl-1-methylpiperidin-1-ium;methyl carbonate is sourced from PubChem (CID 140749769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).