tris(2-aminobutanedioate);bis(vanadium)

C12H15N3O12V2-6 — CID 173191601

IUPACtris(2-aminobutanedioate);bis(vanadium)
SMILESNC(CC(=O)[O-])C(=O)[O-].NC(CC(=O)[O-])C(=O)[O-].NC(CC(=O)[O-])C(=O)[O-].[V].[V]
InChIInChI=1S/3C4H7NO4.2V/c3*5-2(4(8)9)1-3(6)7;;/h3*2H,1,5H2,(H,6,7)(H,8,9);;/p-6
InChIKeyJTYWUZFYDGBEKS-UHFFFAOYSA-H
MW495.15 g/mol
LogP-11.39
Rot. Bonds9

About tris(2-aminobutanedioate);bis(vanadium)

tris(2-aminobutanedioate);bis(vanadium) (PubChem CID 173191601) has the molecular formula C12H15N3O12V2-6 and a molecular weight of 495.15 g/mol. Its IUPAC name is tris(2-aminobutanedioate);bis(vanadium).

Molecular Properties

Compound Nametris(2-aminobutanedioate);bis(vanadium)
PubChem CID173191601
Molecular FormulaC12H15N3O12V2-6
Molecular Weight495.15 g/mol
Exact Mass494.96
IUPAC Nametris(2-aminobutanedioate);bis(vanadium)
SMILESNC(CC(=O)[O-])C(=O)[O-].NC(CC(=O)[O-])C(=O)[O-].NC(CC(=O)[O-])C(=O)[O-].[V].[V]
InChIInChI=1S/3C4H7NO4.2V/c3*5-2(4(8)9)1-3(6)7;;/h3*2H,1,5H2,(H,6,7)(H,8,9);;/p-6
InChIKeyJTYWUZFYDGBEKS-UHFFFAOYSA-H
XLogP-11.39
TPSA318.84 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.15
LogP ≤ 5-11.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of tris(2-aminobutanedioate);bis(vanadium)?
The IUPAC name of tris(2-aminobutanedioate);bis(vanadium) (CID 173191601) is tris(2-aminobutanedioate);bis(vanadium).
What is the SMILES notation for tris(2-aminobutanedioate);bis(vanadium)?
The canonical SMILES for tris(2-aminobutanedioate);bis(vanadium) is NC(CC(=O)[O-])C(=O)[O-].NC(CC(=O)[O-])C(=O)[O-].NC(CC(=O)[O-])C(=O)[O-].[V].[V].
What is the InChIKey of tris(2-aminobutanedioate);bis(vanadium)?
The InChIKey is JTYWUZFYDGBEKS-UHFFFAOYSA-H. The full InChI is InChI=1S/3C4H7NO4.2V/c3*5-2(4(8)9)1-3(6)7;;/h3*2H,1,5H2,(H,6,7)(H,8,9);;/p-6.
What are the key properties of tris(2-aminobutanedioate);bis(vanadium)?
tris(2-aminobutanedioate);bis(vanadium) has a molecular weight of 495.15 g/mol, XLogP of -11.39, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-aminobutanedioate);bis(vanadium) is sourced from PubChem (CID 173191601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).