nonasodium;nonaacetate

C18H27Na9O18 — CID 173443222

IUPACnonasodium;nonaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/9C2H4O2.9Na/c9*1-2(3)4;;;;;;;;;/h9*1H3,(H,3,4);;;;;;;;;/q;;;;;;;;;9*+1/p-9
InChIKeyXUCUSPKBYNUCST-UHFFFAOYSA-E
MW738.31 g/mol
LogP-38.16
Rot. Bonds

About nonasodium;nonaacetate

nonasodium;nonaacetate (PubChem CID 173443222) has the molecular formula C18H27Na9O18 and a molecular weight of 738.31 g/mol. Its IUPAC name is nonasodium;nonaacetate.

Molecular Properties

Compound Namenonasodium;nonaacetate
PubChem CID173443222
Molecular FormulaC18H27Na9O18
Molecular Weight738.31 g/mol
Exact Mass738.03
IUPAC Namenonasodium;nonaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/9C2H4O2.9Na/c9*1-2(3)4;;;;;;;;;/h9*1H3,(H,3,4);;;;;;;;;/q;;;;;;;;;9*+1/p-9
InChIKeyXUCUSPKBYNUCST-UHFFFAOYSA-E
XLogP-38.16
TPSA361.17 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.31
LogP ≤ 5-38.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Related Compounds

sodium;hydron;triacetate
CID 173121634
sodium;acetate;trihydrofluoride
CID 172761892
sodium;acetate;trihydrate
CID 23665404
trisodium;acetate;carbonate
CID 169079974
potassium;sodium;diacetate
CID 21470705
sodium;alumane;acetate
CID 173418045
disodium;sulfanide;acetate
CID 173135140
tetrasodium;tetraacetate;hydrate
CID 141360802
pentasodium;ethene;pentaacetate
CID 172708449
sodium;methanol;silicon(4+);pentaacetate
CID 160734608
disodium;acetic acid;diacetate
CID 173429672
disodium;acetate;chloride;trihydrate
CID 160847584

Frequently Asked Questions

What is the IUPAC name of nonasodium;nonaacetate?
The IUPAC name of nonasodium;nonaacetate (CID 173443222) is nonasodium;nonaacetate.
What is the SMILES notation for nonasodium;nonaacetate?
The canonical SMILES for nonasodium;nonaacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of nonasodium;nonaacetate?
The InChIKey is XUCUSPKBYNUCST-UHFFFAOYSA-E. The full InChI is InChI=1S/9C2H4O2.9Na/c9*1-2(3)4;;;;;;;;;/h9*1H3,(H,3,4);;;;;;;;;/q;;;;;;;;;9*+1/p-9.
What are the key properties of nonasodium;nonaacetate?
nonasodium;nonaacetate has a molecular weight of 738.31 g/mol, XLogP of -38.16, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for nonasodium;nonaacetate is sourced from PubChem (CID 173443222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).