azanium;tetrapropylazanium;diacetate

C16H38N2O4 — CID 161363764

IUPACazanium;tetrapropylazanium;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCC[N+](CCC)(CCC)CCC.[NH4+]
InChIInChI=1S/C12H28N.2C2H4O2.H3N/c1-5-9-13(10-6-2,11-7-3)12-8-4;2*1-2(3)4;/h5-12H2,1-4H3;2*1H3,(H,3,4);1H3/q+1;;;/p-1
InChIKeyVPNQTIUPWACEOJ-UHFFFAOYSA-M
MW322.49 g/mol
LogP1.33
Rot. Bonds8

About azanium;tetrapropylazanium;diacetate

azanium;tetrapropylazanium;diacetate (PubChem CID 161363764) has the molecular formula C16H38N2O4 and a molecular weight of 322.49 g/mol. Its IUPAC name is azanium;tetrapropylazanium;diacetate.

Molecular Properties

Compound Nameazanium;tetrapropylazanium;diacetate
PubChem CID161363764
Molecular FormulaC16H38N2O4
Molecular Weight322.49 g/mol
Exact Mass322.28
IUPAC Nameazanium;tetrapropylazanium;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCC[N+](CCC)(CCC)CCC.[NH4+]
InChIInChI=1S/C12H28N.2C2H4O2.H3N/c1-5-9-13(10-6-2,11-7-3)12-8-4;2*1-2(3)4;/h5-12H2,1-4H3;2*1H3,(H,3,4);1H3/q+1;;;/p-1
InChIKeyVPNQTIUPWACEOJ-UHFFFAOYSA-M
XLogP1.33
TPSA116.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-3-oxopropanoate;tetrapropylazanium
CID 159144193
zinc;hexane;diacetate
CID 174575867
bis(tetrabutylazanium);carbonate
CID 14746847
3-(2-ethoxyethoxy)propanoate;tetrapropylazanium
CID 118645065
3-(2-methoxyethoxy)propanoate;tetrapropylazanium
CID 118645219
antimony(3+);tetrapropylazanium
CID 18954503
butylphosphanium diacetate
CID 172711940
dioxido(dioxo)molybdenum;bis(tetrapropylazanium)
CID 21245546
butylphosphanium acetate
CID 18551477
tetrapropylazanium;trihydroxy(oxido)silane
CID 173094822
trimethyl(undecyl)azanium acetate
CID 174998472
3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium
CID 172711758

Frequently Asked Questions

What is the IUPAC name of azanium;tetrapropylazanium;diacetate?
The IUPAC name of azanium;tetrapropylazanium;diacetate (CID 161363764) is azanium;tetrapropylazanium;diacetate.
What is the SMILES notation for azanium;tetrapropylazanium;diacetate?
The canonical SMILES for azanium;tetrapropylazanium;diacetate is CC(=O)[O-].CC(=O)[O-].CCC[N+](CCC)(CCC)CCC.[NH4+].
What is the InChIKey of azanium;tetrapropylazanium;diacetate?
The InChIKey is VPNQTIUPWACEOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28N.2C2H4O2.H3N/c1-5-9-13(10-6-2,11-7-3)12-8-4;2*1-2(3)4;/h5-12H2,1-4H3;2*1H3,(H,3,4);1H3/q+1;;;/p-1.
What are the key properties of azanium;tetrapropylazanium;diacetate?
azanium;tetrapropylazanium;diacetate has a molecular weight of 322.49 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;tetrapropylazanium;diacetate is sourced from PubChem (CID 161363764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).