bis(2-azaniumylacetate);hydroxyazanium;chloride

C4H14ClN3O5 — CID 139206260

IUPACbis(2-azaniumylacetate);hydroxyazanium;chloride
SMILES[Cl-].[NH3+]CC(=O)[O-].[NH3+]CC(=O)[O-].[NH3+]O
InChIInChI=1S/2C2H5NO2.ClH.H4NO/c2*3-1-2(4)5;;1-2/h2*1,3H2,(H,4,5);1H;2H,1H3/q;;;+1/p-1
InChIKeyKACKJOXLAFLUGU-UHFFFAOYSA-M
MW219.62 g/mol
LogP-10.42
Rot. Bonds2

About bis(2-azaniumylacetate);hydroxyazanium;chloride

bis(2-azaniumylacetate);hydroxyazanium;chloride (PubChem CID 139206260) has the molecular formula C4H14ClN3O5 and a molecular weight of 219.62 g/mol. Its IUPAC name is bis(2-azaniumylacetate);hydroxyazanium;chloride.

Molecular Properties

Compound Namebis(2-azaniumylacetate);hydroxyazanium;chloride
PubChem CID139206260
Molecular FormulaC4H14ClN3O5
Molecular Weight219.62 g/mol
Exact Mass219.06
IUPAC Namebis(2-azaniumylacetate);hydroxyazanium;chloride
SMILES[Cl-].[NH3+]CC(=O)[O-].[NH3+]CC(=O)[O-].[NH3+]O
InChIInChI=1S/2C2H5NO2.ClH.H4NO/c2*3-1-2(4)5;;1-2/h2*1,3H2,(H,4,5);1H;2H,1H3/q;;;+1/p-1
InChIKeyKACKJOXLAFLUGU-UHFFFAOYSA-M
XLogP-10.42
TPSA183.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.62
LogP ≤ 5-10.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

aluminum;bis(2-azaniumylacetate);molybdenum;octadecakis(oxygen(2-));samarium(3+);hexahydroxide;pentadecahydrate
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CID 18799087
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2-hydroxypropylazanium acetate
CID 22134549
2-aminoacetate;ethylazanium
CID 87377737
magnesium;2-chloroacetate;chloride
CID 18003403
lanthanum;acetate;chloride
CID 88775203
cadmium(2+);acetate;chloride
CID 160756962
praseodymium;acetate;trichloride
CID 175594879
iridium;acetate;chloride
CID 175522779
2-hydroxyacetate
CID 5460308
2-ethylphosphanylacetate
CID 21188610

Frequently Asked Questions

What is the IUPAC name of bis(2-azaniumylacetate);hydroxyazanium;chloride?
The IUPAC name of bis(2-azaniumylacetate);hydroxyazanium;chloride (CID 139206260) is bis(2-azaniumylacetate);hydroxyazanium;chloride.
What is the SMILES notation for bis(2-azaniumylacetate);hydroxyazanium;chloride?
The canonical SMILES for bis(2-azaniumylacetate);hydroxyazanium;chloride is [Cl-].[NH3+]CC(=O)[O-].[NH3+]CC(=O)[O-].[NH3+]O.
What is the InChIKey of bis(2-azaniumylacetate);hydroxyazanium;chloride?
The InChIKey is KACKJOXLAFLUGU-UHFFFAOYSA-M. The full InChI is InChI=1S/2C2H5NO2.ClH.H4NO/c2*3-1-2(4)5;;1-2/h2*1,3H2,(H,4,5);1H;2H,1H3/q;;;+1/p-1.
What are the key properties of bis(2-azaniumylacetate);hydroxyazanium;chloride?
bis(2-azaniumylacetate);hydroxyazanium;chloride has a molecular weight of 219.62 g/mol, XLogP of -10.42, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-azaniumylacetate);hydroxyazanium;chloride is sourced from PubChem (CID 139206260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).