bis(1,1,2,2-tetramethylpiperidin-1-ium);carbonate

C19H40N2O3 — CID 153381260

IUPACbis(1,1,2,2-tetramethylpiperidin-1-ium);carbonate
SMILESCC1(C)CCCC[N+]1(C)C.CC1(C)CCCC[N+]1(C)C.O=C([O-])[O-]
InChIInChI=1S/2C9H20N.CH2O3/c2*1-9(2)7-5-6-8-10(9,3)4;2-1(3)4/h2*5-8H2,1-4H3;(H2,2,3,4)/q2*+1;/p-2
InChIKeySAGKGYISDGPRBF-UHFFFAOYSA-L
MW344.54 g/mol
LogP1.60
Rot. Bonds

About bis(1,1,2,2-tetramethylpiperidin-1-ium);carbonate

bis(1,1,2,2-tetramethylpiperidin-1-ium);carbonate (PubChem CID 153381260) has the molecular formula C19H40N2O3 and a molecular weight of 344.54 g/mol. Its IUPAC name is bis(1,1,2,2-tetramethylpiperidin-1-ium);carbonate.

Molecular Properties

Compound Namebis(1,1,2,2-tetramethylpiperidin-1-ium);carbonate
PubChem CID153381260
Molecular FormulaC19H40N2O3
Molecular Weight344.54 g/mol
Exact Mass344.30
IUPAC Namebis(1,1,2,2-tetramethylpiperidin-1-ium);carbonate
SMILESCC1(C)CCCC[N+]1(C)C.CC1(C)CCCC[N+]1(C)C.O=C([O-])[O-]
InChIInChI=1S/2C9H20N.CH2O3/c2*1-9(2)7-5-6-8-10(9,3)4;2-1(3)4/h2*5-8H2,1-4H3;(H2,2,3,4)/q2*+1;/p-2
InChIKeySAGKGYISDGPRBF-UHFFFAOYSA-L
XLogP1.60
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,2-tetramethylpiperidin-1-ium);carbonate?
The IUPAC name of bis(1,1,2,2-tetramethylpiperidin-1-ium);carbonate (CID 153381260) is bis(1,1,2,2-tetramethylpiperidin-1-ium);carbonate.
What is the SMILES notation for bis(1,1,2,2-tetramethylpiperidin-1-ium);carbonate?
The canonical SMILES for bis(1,1,2,2-tetramethylpiperidin-1-ium);carbonate is CC1(C)CCCC[N+]1(C)C.CC1(C)CCCC[N+]1(C)C.O=C([O-])[O-].
What is the InChIKey of bis(1,1,2,2-tetramethylpiperidin-1-ium);carbonate?
The InChIKey is SAGKGYISDGPRBF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H20N.CH2O3/c2*1-9(2)7-5-6-8-10(9,3)4;2-1(3)4/h2*5-8H2,1-4H3;(H2,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(1,1,2,2-tetramethylpiperidin-1-ium);carbonate?
bis(1,1,2,2-tetramethylpiperidin-1-ium);carbonate has a molecular weight of 344.54 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,2-tetramethylpiperidin-1-ium);carbonate is sourced from PubChem (CID 153381260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).