hydrogen carbonate;tetraethylazanium;triethylazanium;bromide

C15H37BrN2O3 — CID 134812933

IUPAChydrogen carbonate;tetraethylazanium;triethylazanium;bromide
SMILESCC[N+](CC)(CC)CC.CC[NH+](CC)CC.O=C([O-])O.[Br-]
InChIInChI=1S/C8H20N.C6H15N.CH2O3.BrH/c1-5-9(6-2,7-3)8-4;1-4-7(5-2)6-3;2-1(3)4;/h5-8H2,1-4H3;4-6H2,1-3H3;(H2,2,3,4);1H/q+1;;;/p-1
InChIKeyMDKLSBODPUJONF-UHFFFAOYSA-M
MW373.38 g/mol
LogP-2.29
Rot. Bonds7

About hydrogen carbonate;tetraethylazanium;triethylazanium;bromide

hydrogen carbonate;tetraethylazanium;triethylazanium;bromide (PubChem CID 134812933) has the molecular formula C15H37BrN2O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is hydrogen carbonate;tetraethylazanium;triethylazanium;bromide.

Molecular Properties

Compound Namehydrogen carbonate;tetraethylazanium;triethylazanium;bromide
PubChem CID134812933
Molecular FormulaC15H37BrN2O3
Molecular Weight373.38 g/mol
Exact Mass372.20
IUPAC Namehydrogen carbonate;tetraethylazanium;triethylazanium;bromide
SMILESCC[N+](CC)(CC)CC.CC[NH+](CC)CC.O=C([O-])O.[Br-]
InChIInChI=1S/C8H20N.C6H15N.CH2O3.BrH/c1-5-9(6-2,7-3)8-4;1-4-7(5-2)6-3;2-1(3)4;/h5-8H2,1-4H3;4-6H2,1-3H3;(H2,2,3,4);1H/q+1;;;/p-1
InChIKeyMDKLSBODPUJONF-UHFFFAOYSA-M
XLogP-2.29
TPSA64.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 5-2.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 hydrogen carbonate;tetraethylazanium;triethylazanium;bromide?
The IUPAC name of hydrogen carbonate;tetraethylazanium;triethylazanium;bromide (CID 134812933) is hydrogen carbonate;tetraethylazanium;triethylazanium;bromide.
What is the SMILES notation for hydrogen carbonate;tetraethylazanium;triethylazanium;bromide?
The canonical SMILES for hydrogen carbonate;tetraethylazanium;triethylazanium;bromide is CC[N+](CC)(CC)CC.CC[NH+](CC)CC.O=C([O-])O.[Br-].
What is the InChIKey of hydrogen carbonate;tetraethylazanium;triethylazanium;bromide?
The InChIKey is MDKLSBODPUJONF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C6H15N.CH2O3.BrH/c1-5-9(6-2,7-3)8-4;1-4-7(5-2)6-3;2-1(3)4;/h5-8H2,1-4H3;4-6H2,1-3H3;(H2,2,3,4);1H/q+1;;;/p-1.
What are the key properties of hydrogen carbonate;tetraethylazanium;triethylazanium;bromide?
hydrogen carbonate;tetraethylazanium;triethylazanium;bromide has a molecular weight of 373.38 g/mol, XLogP of -2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen carbonate;tetraethylazanium;triethylazanium;bromide is sourced from PubChem (CID 134812933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).