benzyl(triethyl)azanium;hydrogen carbonate

C14H23NO3 — CID 29687

IUPACbenzyl(triethyl)azanium;hydrogen carbonate
SMILESCC[N+](CC)(CC)Cc1ccccc1.O=C([O-])O
InChIInChI=1S/C13H22N.CH2O3/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;2-1(3)4/h7-11H,4-6,12H2,1-3H3;(H2,2,3,4)/q+1;/p-1
InChIKeyVIJKGBZMANAGQI-UHFFFAOYSA-M
MW253.34 g/mol
LogP1.95
Rot. Bonds5

About benzyl(triethyl)azanium;hydrogen carbonate

benzyl(triethyl)azanium;hydrogen carbonate (PubChem CID 29687) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is benzyl(triethyl)azanium;hydrogen carbonate.

Molecular Properties

Compound Namebenzyl(triethyl)azanium;hydrogen carbonate
PubChem CID29687
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namebenzyl(triethyl)azanium;hydrogen carbonate
SMILESCC[N+](CC)(CC)Cc1ccccc1.O=C([O-])O
InChIInChI=1S/C13H22N.CH2O3/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;2-1(3)4/h7-11H,4-6,12H2,1-3H3;(H2,2,3,4)/q+1;/p-1
InChIKeyVIJKGBZMANAGQI-UHFFFAOYSA-M
XLogP1.95
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(benzyl(triethyl)azanium);terephthalate
CID 21225187
bis(benzyl(triethyl)azanium);phthalate
CID 21225163
potassium;benzyl(triethyl)azanium;carbonic acid;hydride;hydrobromide
CID 174844713
tris(benzyl(triethyl)azanium);tribromide
CID 86596066
azanium;benzyl(triethyl)azanium;hydrogen sulfate
CID 172746378
azane;benzyl(triethyl)azanium;hydrofluoride
CID 174537374
azane;benzyl(triethyl)azanium;bromide;dihydrobromide
CID 172701063
benzyl(triethyl)azanium;prop-2-enamide;bromide
CID 88664409
benzyl(triethyl)azanium;prop-2-enamide;chloride
CID 87304948
benzyl(triethyl)azanium;benzyl(trimethyl)azanium;dichloride
CID 141447337
benzyl(triethyl)azanium;trimethyl(phenyl)azanium
CID 158940719
benzyl(trimethyl)azanium;propanoate
CID 87903949

Frequently Asked Questions

What is the IUPAC name of benzyl(triethyl)azanium;hydrogen carbonate?
The IUPAC name of benzyl(triethyl)azanium;hydrogen carbonate (CID 29687) is benzyl(triethyl)azanium;hydrogen carbonate.
What is the SMILES notation for benzyl(triethyl)azanium;hydrogen carbonate?
The canonical SMILES for benzyl(triethyl)azanium;hydrogen carbonate is CC[N+](CC)(CC)Cc1ccccc1.O=C([O-])O.
What is the InChIKey of benzyl(triethyl)azanium;hydrogen carbonate?
The InChIKey is VIJKGBZMANAGQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N.CH2O3/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;2-1(3)4/h7-11H,4-6,12H2,1-3H3;(H2,2,3,4)/q+1;/p-1.
What are the key properties of benzyl(triethyl)azanium;hydrogen carbonate?
benzyl(triethyl)azanium;hydrogen carbonate has a molecular weight of 253.34 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triethyl)azanium;hydrogen carbonate is sourced from PubChem (CID 29687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).