acetonitrile;oxalate;bis(tetraethylazanium)

C20H43N3O4 — CID 173440202

IUPACacetonitrile;oxalate;bis(tetraethylazanium)
SMILESCC#N.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C8H20N.C2H3N.C2H2O4/c2*1-5-9(6-2,7-3)8-4;1-2-3;3-1(4)2(5)6/h2*5-8H2,1-4H3;1H3;(H,3,4)(H,5,6)/q2*+1;;/p-2
InChIKeyRBZKXJCTUJOBHZ-UHFFFAOYSA-L
MW389.58 g/mol
LogP0.78
Rot. Bonds8

About acetonitrile;oxalate;bis(tetraethylazanium)

acetonitrile;oxalate;bis(tetraethylazanium) (PubChem CID 173440202) has the molecular formula C20H43N3O4 and a molecular weight of 389.58 g/mol. Its IUPAC name is acetonitrile;oxalate;bis(tetraethylazanium).

Molecular Properties

Compound Nameacetonitrile;oxalate;bis(tetraethylazanium)
PubChem CID173440202
Molecular FormulaC20H43N3O4
Molecular Weight389.58 g/mol
Exact Mass389.33
IUPAC Nameacetonitrile;oxalate;bis(tetraethylazanium)
SMILESCC#N.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C8H20N.C2H3N.C2H2O4/c2*1-5-9(6-2,7-3)8-4;1-2-3;3-1(4)2(5)6/h2*5-8H2,1-4H3;1H3;(H,3,4)(H,5,6)/q2*+1;;/p-2
InChIKeyRBZKXJCTUJOBHZ-UHFFFAOYSA-L
XLogP0.78
TPSA104.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 172701295
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CID 2776564
tetraethylazanium;urea;hydroxide
CID 175541942
hydrogen borate;bis(tetraethylazanium);hydrate
CID 158878583
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tris(tetraethylazanium);borate;hydrate
CID 162118496

Frequently Asked Questions

What is the IUPAC name of acetonitrile;oxalate;bis(tetraethylazanium)?
The IUPAC name of acetonitrile;oxalate;bis(tetraethylazanium) (CID 173440202) is acetonitrile;oxalate;bis(tetraethylazanium).
What is the SMILES notation for acetonitrile;oxalate;bis(tetraethylazanium)?
The canonical SMILES for acetonitrile;oxalate;bis(tetraethylazanium) is CC#N.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C([O-])C(=O)[O-].
What is the InChIKey of acetonitrile;oxalate;bis(tetraethylazanium)?
The InChIKey is RBZKXJCTUJOBHZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H20N.C2H3N.C2H2O4/c2*1-5-9(6-2,7-3)8-4;1-2-3;3-1(4)2(5)6/h2*5-8H2,1-4H3;1H3;(H,3,4)(H,5,6)/q2*+1;;/p-2.
What are the key properties of acetonitrile;oxalate;bis(tetraethylazanium)?
acetonitrile;oxalate;bis(tetraethylazanium) has a molecular weight of 389.58 g/mol, XLogP of 0.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;oxalate;bis(tetraethylazanium) is sourced from PubChem (CID 173440202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).