bis((4-carboxycyclohexyl)azanium);oxalate;oxalic acid

C18H30N2O12 — CID 139146426

IUPACbis((4-carboxycyclohexyl)azanium);oxalate;oxalic acid
SMILESO=C(O)C(=O)O.O=C([O-])C(=O)[O-].[NH3+][C@H]1CC[C@H](C(=O)O)CC1.[NH3+][C@H]1CC[C@H](C(=O)O)CC1
InChIInChI=1S/2C7H13NO2.2C2H2O4/c2*8-6-3-1-5(2-4-6)7(9)10;2*3-1(4)2(5)6/h2*5-6H,1-4,8H2,(H,9,10);2*(H,3,4)(H,5,6)/t2*5-,6-;;
InChIKeyQXAWRZUISVKREK-BSJIGFHESA-N
MW466.44 g/mol
LogP-4.61
Rot. Bonds2

About bis((4-carboxycyclohexyl)azanium);oxalate;oxalic acid

bis((4-carboxycyclohexyl)azanium);oxalate;oxalic acid (PubChem CID 139146426) has the molecular formula C18H30N2O12 and a molecular weight of 466.44 g/mol. Its IUPAC name is bis((4-carboxycyclohexyl)azanium);oxalate;oxalic acid.

Molecular Properties

Compound Namebis((4-carboxycyclohexyl)azanium);oxalate;oxalic acid
PubChem CID139146426
Molecular FormulaC18H30N2O12
Molecular Weight466.44 g/mol
Exact Mass466.18
IUPAC Namebis((4-carboxycyclohexyl)azanium);oxalate;oxalic acid
SMILESO=C(O)C(=O)O.O=C([O-])C(=O)[O-].[NH3+][C@H]1CC[C@H](C(=O)O)CC1.[NH3+][C@H]1CC[C@H](C(=O)O)CC1
InChIInChI=1S/2C7H13NO2.2C2H2O4/c2*8-6-3-1-5(2-4-6)7(9)10;2*3-1(4)2(5)6/h2*5-6H,1-4,8H2,(H,9,10);2*(H,3,4)(H,5,6)/t2*5-,6-;;
InChIKeyQXAWRZUISVKREK-BSJIGFHESA-N
XLogP-4.61
TPSA284.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.44
LogP ≤ 5-4.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis((4-carboxycyclohexyl)azanium);oxalate;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis((4-carboxycyclohexyl)azanium);oxalate;oxalic acid?
The IUPAC name of bis((4-carboxycyclohexyl)azanium);oxalate;oxalic acid (CID 139146426) is bis((4-carboxycyclohexyl)azanium);oxalate;oxalic acid.
What is the SMILES notation for bis((4-carboxycyclohexyl)azanium);oxalate;oxalic acid?
The canonical SMILES for bis((4-carboxycyclohexyl)azanium);oxalate;oxalic acid is O=C(O)C(=O)O.O=C([O-])C(=O)[O-].[NH3+][C@H]1CC[C@H](C(=O)O)CC1.[NH3+][C@H]1CC[C@H](C(=O)O)CC1.
What is the InChIKey of bis((4-carboxycyclohexyl)azanium);oxalate;oxalic acid?
The InChIKey is QXAWRZUISVKREK-BSJIGFHESA-N. The full InChI is InChI=1S/2C7H13NO2.2C2H2O4/c2*8-6-3-1-5(2-4-6)7(9)10;2*3-1(4)2(5)6/h2*5-6H,1-4,8H2,(H,9,10);2*(H,3,4)(H,5,6)/t2*5-,6-;;.
What are the key properties of bis((4-carboxycyclohexyl)azanium);oxalate;oxalic acid?
bis((4-carboxycyclohexyl)azanium);oxalate;oxalic acid has a molecular weight of 466.44 g/mol, XLogP of -4.61, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-carboxycyclohexyl)azanium);oxalate;oxalic acid is sourced from PubChem (CID 139146426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).