CID 174755029

C5H20Al2N2Na2O9 — CID 174755029

IUPAC—
SMILESNCC(=O)OC(=O)OC(=O)CN.O.O.O.O.[AlH].[AlH].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C5H8N2O5.2Al.2Na.4H2O.4H/c6-1-3(8)11-5(10)12-4(9)2-7;;;;;;;;;;;;/h1-2,6-7H2;;;;;4*1H2;;;;/q;;;2*+1;;;;;;;2*-1
InChIKeyVBIPLXPKIWLLNI-UHFFFAOYSA-N
MW352.16 g/mol
LogP-12.25
Rot. Bonds2

About CID 174755029

CID 174755029 (PubChem CID 174755029) has the molecular formula C5H20Al2N2Na2O9 and a molecular weight of 352.16 g/mol.

Molecular Properties

Compound NameCID 174755029
PubChem CID174755029
Molecular FormulaC5H20Al2N2Na2O9
Molecular Weight352.16 g/mol
Exact Mass352.06
IUPAC Name—
SMILESNCC(=O)OC(=O)OC(=O)CN.O.O.O.O.[AlH].[AlH].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C5H8N2O5.2Al.2Na.4H2O.4H/c6-1-3(8)11-5(10)12-4(9)2-7;;;;;;;;;;;;/h1-2,6-7H2;;;;;4*1H2;;;;/q;;;2*+1;;;;;;;2*-1
InChIKeyVBIPLXPKIWLLNI-UHFFFAOYSA-N
XLogP-12.25
TPSA247.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 5-12.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 172995547
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CID 87872169
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CID 87499262
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CID 175381316
(2-aminoacetyl) 2-hydroxypropanoate;copper
CID 87635817
(2-aminoacetyl) 2,3-dihydroxypropanoate
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nitro 2-aminoacetate;ruthenium
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Frequently Asked Questions

What is the IUPAC name of CID 174755029?
The IUPAC name of CID 174755029 (CID 174755029) is not available.
What is the SMILES notation for CID 174755029?
The canonical SMILES for CID 174755029 is NCC(=O)OC(=O)OC(=O)CN.O.O.O.O.[AlH].[AlH].[H-].[H-].[Na+].[Na+].
What is the InChIKey of CID 174755029?
The InChIKey is VBIPLXPKIWLLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O5.2Al.2Na.4H2O.4H/c6-1-3(8)11-5(10)12-4(9)2-7;;;;;;;;;;;;/h1-2,6-7H2;;;;;4*1H2;;;;/q;;;2*+1;;;;;;;2*-1.
What are the key properties of CID 174755029?
CID 174755029 has a molecular weight of 352.16 g/mol, XLogP of -12.25, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174755029 is sourced from PubChem (CID 174755029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).