CID 172839005

C8H11NNa4O9 — CID 172839005

IUPAC—
SMILESO=C(O)CC(C(=O)O)N(O)C(CC(=O)O)C(=O)O.[Na].[Na].[Na].[Na]
InChIInChI=1S/C8H11NO9.4Na/c10-5(11)1-3(7(14)15)9(18)4(8(16)17)2-6(12)13;;;;/h3-4,18H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;;;
InChIKeyWNTFLBQEVTUWCL-UHFFFAOYSA-N
MW357.13 g/mol
LogP-2.99
Rot. Bonds8

About CID 172839005

CID 172839005 (PubChem CID 172839005) has the molecular formula C8H11NNa4O9 and a molecular weight of 357.13 g/mol.

Molecular Properties

Compound NameCID 172839005
PubChem CID172839005
Molecular FormulaC8H11NNa4O9
Molecular Weight357.13 g/mol
Exact Mass357.00
IUPAC Name—
SMILESO=C(O)CC(C(=O)O)N(O)C(CC(=O)O)C(=O)O.[Na].[Na].[Na].[Na]
InChIInChI=1S/C8H11NO9.4Na/c10-5(11)1-3(7(14)15)9(18)4(8(16)17)2-6(12)13;;;;/h3-4,18H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;;;
InChIKeyWNTFLBQEVTUWCL-UHFFFAOYSA-N
XLogP-2.99
TPSA172.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.13
LogP ≤ 5-2.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 172839005?
The IUPAC name of CID 172839005 (CID 172839005) is not available.
What is the SMILES notation for CID 172839005?
The canonical SMILES for CID 172839005 is O=C(O)CC(C(=O)O)N(O)C(CC(=O)O)C(=O)O.[Na].[Na].[Na].[Na].
What is the InChIKey of CID 172839005?
The InChIKey is WNTFLBQEVTUWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO9.4Na/c10-5(11)1-3(7(14)15)9(18)4(8(16)17)2-6(12)13;;;;/h3-4,18H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;;;.
What are the key properties of CID 172839005?
CID 172839005 has a molecular weight of 357.13 g/mol, XLogP of -2.99, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172839005 is sourced from PubChem (CID 172839005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).