bis(2-(carboxylatomethoxy)acetate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));dihydrate

C28H28N4O14V2 — CID 139155138

IUPACbis(2-(carboxylatomethoxy)acetate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));dihydrate
SMILESO.O.O=C([O-])COCC(=O)[O-].O=C([O-])COCC(=O)[O-].[O-2].[O-2].[V+4].[V+4].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.2C4H6O5.2H2O.2O.2V/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*5-3(6)1-9-2-4(7)8;;;;;;/h2*1-8H;2*1-2H2,(H,5,6)(H,7,8);2*1H2;;;;/q;;;;;;2*-2;2*+4/p-4
InChIKeyHIAZYXLWAXGTMV-UHFFFAOYSA-J
MW746.43 g/mol
LogP-4.60
Rot. Bonds10

About bis(2-(carboxylatomethoxy)acetate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));dihydrate

bis(2-(carboxylatomethoxy)acetate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));dihydrate (PubChem CID 139155138) has the molecular formula C28H28N4O14V2 and a molecular weight of 746.43 g/mol. Its IUPAC name is bis(2-(carboxylatomethoxy)acetate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));dihydrate.

Molecular Properties

Compound Namebis(2-(carboxylatomethoxy)acetate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));dihydrate
PubChem CID139155138
Molecular FormulaC28H28N4O14V2
Molecular Weight746.43 g/mol
Exact Mass746.05
IUPAC Namebis(2-(carboxylatomethoxy)acetate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));dihydrate
SMILESO.O.O=C([O-])COCC(=O)[O-].O=C([O-])COCC(=O)[O-].[O-2].[O-2].[V+4].[V+4].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.2C4H6O5.2H2O.2O.2V/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*5-3(6)1-9-2-4(7)8;;;;;;/h2*1-8H;2*1-2H2,(H,5,6)(H,7,8);2*1H2;;;;/q;;;;;;2*-2;2*+4/p-4
InChIKeyHIAZYXLWAXGTMV-UHFFFAOYSA-J
XLogP-4.60
TPSA350.54 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.43
LogP ≤ 5-4.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze bis(2-(carboxylatomethoxy)acetate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-(carboxylatomethoxy)acetate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));dihydrate?
The IUPAC name of bis(2-(carboxylatomethoxy)acetate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));dihydrate (CID 139155138) is bis(2-(carboxylatomethoxy)acetate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));dihydrate.
What is the SMILES notation for bis(2-(carboxylatomethoxy)acetate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));dihydrate?
The canonical SMILES for bis(2-(carboxylatomethoxy)acetate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));dihydrate is O.O.O=C([O-])COCC(=O)[O-].O=C([O-])COCC(=O)[O-].[O-2].[O-2].[V+4].[V+4].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(2-(carboxylatomethoxy)acetate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));dihydrate?
The InChIKey is HIAZYXLWAXGTMV-UHFFFAOYSA-J. The full InChI is InChI=1S/2C10H8N2.2C4H6O5.2H2O.2O.2V/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*5-3(6)1-9-2-4(7)8;;;;;;/h2*1-8H;2*1-2H2,(H,5,6)(H,7,8);2*1H2;;;;/q;;;;;;2*-2;2*+4/p-4.
What are the key properties of bis(2-(carboxylatomethoxy)acetate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));dihydrate?
bis(2-(carboxylatomethoxy)acetate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));dihydrate has a molecular weight of 746.43 g/mol, XLogP of -4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(carboxylatomethoxy)acetate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));dihydrate is sourced from PubChem (CID 139155138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).