azaniumylmethylazanium;cyclohexane-1,4-dicarboxylate

C9H18N2O4 — CID 163546448

IUPACazaniumylmethylazanium;cyclohexane-1,4-dicarboxylate
SMILESO=C([O-])C1CCC(C(=O)[O-])CC1.[NH3+]C[NH3+]
InChIInChI=1S/C8H12O4.CH6N2/c9-7(10)5-1-2-6(4-3-5)8(11)12;2-1-3/h5-6H,1-4H2,(H,9,10)(H,11,12);1-3H2
InChIKeyFFKTZDXXJGVCMS-UHFFFAOYSA-N
MW218.25 g/mol
LogP-4.28
Rot. Bonds2

About azaniumylmethylazanium;cyclohexane-1,4-dicarboxylate

azaniumylmethylazanium;cyclohexane-1,4-dicarboxylate (PubChem CID 163546448) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is azaniumylmethylazanium;cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Nameazaniumylmethylazanium;cyclohexane-1,4-dicarboxylate
PubChem CID163546448
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Nameazaniumylmethylazanium;cyclohexane-1,4-dicarboxylate
SMILESO=C([O-])C1CCC(C(=O)[O-])CC1.[NH3+]C[NH3+]
InChIInChI=1S/C8H12O4.CH6N2/c9-7(10)5-1-2-6(4-3-5)8(11)12;2-1-3/h5-6H,1-4H2,(H,9,10)(H,11,12);1-3H2
InChIKeyFFKTZDXXJGVCMS-UHFFFAOYSA-N
XLogP-4.28
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-4.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azaniumylmethylazanium;cyclohexane-1,4-dicarboxylate?
The IUPAC name of azaniumylmethylazanium;cyclohexane-1,4-dicarboxylate (CID 163546448) is azaniumylmethylazanium;cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for azaniumylmethylazanium;cyclohexane-1,4-dicarboxylate?
The canonical SMILES for azaniumylmethylazanium;cyclohexane-1,4-dicarboxylate is O=C([O-])C1CCC(C(=O)[O-])CC1.[NH3+]C[NH3+].
What is the InChIKey of azaniumylmethylazanium;cyclohexane-1,4-dicarboxylate?
The InChIKey is FFKTZDXXJGVCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.CH6N2/c9-7(10)5-1-2-6(4-3-5)8(11)12;2-1-3/h5-6H,1-4H2,(H,9,10)(H,11,12);1-3H2.
What are the key properties of azaniumylmethylazanium;cyclohexane-1,4-dicarboxylate?
azaniumylmethylazanium;cyclohexane-1,4-dicarboxylate has a molecular weight of 218.25 g/mol, XLogP of -4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azaniumylmethylazanium;cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 163546448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).