2-[2-(carboxylatomethylazaniumyl)ethylazaniumyl]acetate

C6H12N2O4 — CID 6994244

IUPAC2-[2-(carboxylatomethylazaniumyl)ethylazaniumyl]acetate
SMILESO=C([O-])C[NH2+]CC[NH2+]CC(=O)[O-]
InChIInChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)
InChIKeyIFQUWYZCAGRUJN-UHFFFAOYSA-N
MW176.17 g/mol
LogP-6.39
Rot. Bonds7

About 2-[2-(carboxylatomethylazaniumyl)ethylazaniumyl]acetate

2-[2-(carboxylatomethylazaniumyl)ethylazaniumyl]acetate (PubChem CID 6994244) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is 2-[2-(carboxylatomethylazaniumyl)ethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[2-(carboxylatomethylazaniumyl)ethylazaniumyl]acetate
PubChem CID6994244
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name2-[2-(carboxylatomethylazaniumyl)ethylazaniumyl]acetate
SMILESO=C([O-])C[NH2+]CC[NH2+]CC(=O)[O-]
InChIInChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)
InChIKeyIFQUWYZCAGRUJN-UHFFFAOYSA-N
XLogP-6.39
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-6.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxylatomethylazaniumyl)ethylazaniumyl]acetate?
The IUPAC name of 2-[2-(carboxylatomethylazaniumyl)ethylazaniumyl]acetate (CID 6994244) is 2-[2-(carboxylatomethylazaniumyl)ethylazaniumyl]acetate.
What is the SMILES notation for 2-[2-(carboxylatomethylazaniumyl)ethylazaniumyl]acetate?
The canonical SMILES for 2-[2-(carboxylatomethylazaniumyl)ethylazaniumyl]acetate is O=C([O-])C[NH2+]CC[NH2+]CC(=O)[O-].
What is the InChIKey of 2-[2-(carboxylatomethylazaniumyl)ethylazaniumyl]acetate?
The InChIKey is IFQUWYZCAGRUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12).
What are the key properties of 2-[2-(carboxylatomethylazaniumyl)ethylazaniumyl]acetate?
2-[2-(carboxylatomethylazaniumyl)ethylazaniumyl]acetate has a molecular weight of 176.17 g/mol, XLogP of -6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxylatomethylazaniumyl)ethylazaniumyl]acetate is sourced from PubChem (CID 6994244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).