bis(1-ethyl-1-methylpiperidin-1-ium);carbonate

C17H36N2O3 — CID 141370137

IUPACbis(1-ethyl-1-methylpiperidin-1-ium);carbonate
SMILESCC[N+]1(C)CCCCC1.CC[N+]1(C)CCCCC1.O=C([O-])[O-]
InChIInChI=1S/2C8H18N.CH2O3/c2*1-3-9(2)7-5-4-6-8-9;2-1(3)4/h2*3-8H2,1-2H3;(H2,2,3,4)/q2*+1;/p-2
InChIKeyPNQMNIXREHTNOD-UHFFFAOYSA-L
MW316.49 g/mol
LogP0.83
Rot. Bonds2

About bis(1-ethyl-1-methylpiperidin-1-ium);carbonate

bis(1-ethyl-1-methylpiperidin-1-ium);carbonate (PubChem CID 141370137) has the molecular formula C17H36N2O3 and a molecular weight of 316.49 g/mol. Its IUPAC name is bis(1-ethyl-1-methylpiperidin-1-ium);carbonate.

Molecular Properties

Compound Namebis(1-ethyl-1-methylpiperidin-1-ium);carbonate
PubChem CID141370137
Molecular FormulaC17H36N2O3
Molecular Weight316.49 g/mol
Exact Mass316.27
IUPAC Namebis(1-ethyl-1-methylpiperidin-1-ium);carbonate
SMILESCC[N+]1(C)CCCCC1.CC[N+]1(C)CCCCC1.O=C([O-])[O-]
InChIInChI=1S/2C8H18N.CH2O3/c2*1-3-9(2)7-5-4-6-8-9;2-1(3)4/h2*3-8H2,1-2H3;(H2,2,3,4)/q2*+1;/p-2
InChIKeyPNQMNIXREHTNOD-UHFFFAOYSA-L
XLogP0.83
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-tetramethylene-bis-(N-methylpiperidinium) dihydroxide
CID 89540854
Bis(1,1-dimethylpiperidin-1-ium);carbonate
CID 69754560
Carboxylato carbonate;bis(1,1-dimethylpiperidin-1-ium)
CID 88230539
1,1'-(Hexane-1,6-diyl)bis(1-methylpiperidin-1-ium) hydroxide
CID 89500331
1,1'-(Pentane-1,5-diyl)bis(1-methylpiperidin-1-ium) hydroxide
CID 89541169
1-Ethyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium dihydroxide
CID 117741903
1-Ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium dihydroxide
CID 118977548
6-Azoniaspiro[5.5]undecane;hydrogen carbonate
CID 139510415
6-Azoniaspiro[5.5]undecane acetate
CID 139512829
Bis(1-ethyl-1,2-dimethylpiperidin-1-ium);carbonate
CID 140214316
Bis(1,1,4-trimethylpiperidin-1-ium);carbonate
CID 141451796
Bis(1,1,2,2-tetramethylpiperidin-1-ium);carbonate
CID 153381260

Frequently Asked Questions

What is the IUPAC name of bis(1-ethyl-1-methylpiperidin-1-ium);carbonate?
The IUPAC name of bis(1-ethyl-1-methylpiperidin-1-ium);carbonate (CID 141370137) is bis(1-ethyl-1-methylpiperidin-1-ium);carbonate.
What is the SMILES notation for bis(1-ethyl-1-methylpiperidin-1-ium);carbonate?
The canonical SMILES for bis(1-ethyl-1-methylpiperidin-1-ium);carbonate is CC[N+]1(C)CCCCC1.CC[N+]1(C)CCCCC1.O=C([O-])[O-].
What is the InChIKey of bis(1-ethyl-1-methylpiperidin-1-ium);carbonate?
The InChIKey is PNQMNIXREHTNOD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H18N.CH2O3/c2*1-3-9(2)7-5-4-6-8-9;2-1(3)4/h2*3-8H2,1-2H3;(H2,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(1-ethyl-1-methylpiperidin-1-ium);carbonate?
bis(1-ethyl-1-methylpiperidin-1-ium);carbonate has a molecular weight of 316.49 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethyl-1-methylpiperidin-1-ium);carbonate is sourced from PubChem (CID 141370137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).