CID 162336121

C9H14N2Na3O8 — CID 162336121

IUPAC—
SMILESO=C(O)CN(CC(=O)O)CN(CC(=O)O)CC(=O)O.[Na].[Na].[Na]
InChIInChI=1S/C9H14N2O8.3Na/c12-6(13)1-10(2-7(14)15)5-11(3-8(16)17)4-9(18)19;;;/h1-5H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19);;;
InChIKeyNGSCJQOQDQHXJB-UHFFFAOYSA-N
MW347.19 g/mol
LogP-3.26
Rot. Bonds10

About CID 162336121

CID 162336121 (PubChem CID 162336121) has the molecular formula C9H14N2Na3O8 and a molecular weight of 347.19 g/mol.

Molecular Properties

Compound NameCID 162336121
PubChem CID162336121
Molecular FormulaC9H14N2Na3O8
Molecular Weight347.19 g/mol
Exact Mass347.04
IUPAC Name—
SMILESO=C(O)CN(CC(=O)O)CN(CC(=O)O)CC(=O)O.[Na].[Na].[Na]
InChIInChI=1S/C9H14N2O8.3Na/c12-6(13)1-10(2-7(14)15)5-11(3-8(16)17)4-9(18)19;;;/h1-5H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19);;;
InChIKeyNGSCJQOQDQHXJB-UHFFFAOYSA-N
XLogP-3.26
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 5-3.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 162336121?
The IUPAC name of CID 162336121 (CID 162336121) is not available.
What is the SMILES notation for CID 162336121?
The canonical SMILES for CID 162336121 is O=C(O)CN(CC(=O)O)CN(CC(=O)O)CC(=O)O.[Na].[Na].[Na].
What is the InChIKey of CID 162336121?
The InChIKey is NGSCJQOQDQHXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O8.3Na/c12-6(13)1-10(2-7(14)15)5-11(3-8(16)17)4-9(18)19;;;/h1-5H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19);;;.
What are the key properties of CID 162336121?
CID 162336121 has a molecular weight of 347.19 g/mol, XLogP of -3.26, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162336121 is sourced from PubChem (CID 162336121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).