triamino 2-aminooxypropane-1,2,3-tricarboxylate;zirconium

C6H12N4O7Zr — CID 87670454

IUPACtriamino 2-aminooxypropane-1,2,3-tricarboxylate;zirconium
SMILESNOC(=O)CC(CC(=O)ON)(ON)C(=O)ON.[Zr]
InChIInChI=1S/C6H12N4O7.Zr/c7-14-3(11)1-6(17-10,5(13)16-9)2-4(12)15-8;/h1-2,7-10H2;
InChIKeyYHTDIPSMMRZDEN-UHFFFAOYSA-N
MW343.41 g/mol
LogP-3.36
Rot. Bonds6

About triamino 2-aminooxypropane-1,2,3-tricarboxylate;zirconium

triamino 2-aminooxypropane-1,2,3-tricarboxylate;zirconium (PubChem CID 87670454) has the molecular formula C6H12N4O7Zr and a molecular weight of 343.41 g/mol. Its IUPAC name is triamino 2-aminooxypropane-1,2,3-tricarboxylate;zirconium.

Molecular Properties

Compound Nametriamino 2-aminooxypropane-1,2,3-tricarboxylate;zirconium
PubChem CID87670454
Molecular FormulaC6H12N4O7Zr
Molecular Weight343.41 g/mol
Exact Mass341.98
IUPAC Nametriamino 2-aminooxypropane-1,2,3-tricarboxylate;zirconium
SMILESNOC(=O)CC(CC(=O)ON)(ON)C(=O)ON.[Zr]
InChIInChI=1S/C6H12N4O7.Zr/c7-14-3(11)1-6(17-10,5(13)16-9)2-4(12)15-8;/h1-2,7-10H2;
InChIKeyYHTDIPSMMRZDEN-UHFFFAOYSA-N
XLogP-3.36
TPSA192.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.41
LogP ≤ 5-3.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

amino 4-hydroxy-3,3-bis(sulfanyl)pentanoate
CID 91401876
amino 2-aminooxy-2,2-dichloroacetate;platinum
CID 88636763
amino 2-aminoacetate;zinc
CID 87197519
amino 2,2-diamino-2-(2-aminoacetyl)oxyacetate
CID 163655250
triethyl 2-ethoxypropane-1,2,3-tricarboxylate
CID 57322317
diamino tetradecanedioate
CID 174564109
amino 2-amino-2-hydroxybutanoate
CID 175534559
sodium;diamino heptanedioate;hydride
CID 174435177
1-O,2-O-diethyl 3-O-(2-oxoethyl) 2-ethylperoxypropane-1,2,3-tricarboxylate
CID 57249188
amino 2,2-diamino-3-methylbutanoate
CID 163836250
cyclohexane;diamino decanedioate
CID 70626371
amino 5-aminopentanoate
CID 22929227

Frequently Asked Questions

What is the IUPAC name of triamino 2-aminooxypropane-1,2,3-tricarboxylate;zirconium?
The IUPAC name of triamino 2-aminooxypropane-1,2,3-tricarboxylate;zirconium (CID 87670454) is triamino 2-aminooxypropane-1,2,3-tricarboxylate;zirconium.
What is the SMILES notation for triamino 2-aminooxypropane-1,2,3-tricarboxylate;zirconium?
The canonical SMILES for triamino 2-aminooxypropane-1,2,3-tricarboxylate;zirconium is NOC(=O)CC(CC(=O)ON)(ON)C(=O)ON.[Zr].
What is the InChIKey of triamino 2-aminooxypropane-1,2,3-tricarboxylate;zirconium?
The InChIKey is YHTDIPSMMRZDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O7.Zr/c7-14-3(11)1-6(17-10,5(13)16-9)2-4(12)15-8;/h1-2,7-10H2;.
What are the key properties of triamino 2-aminooxypropane-1,2,3-tricarboxylate;zirconium?
triamino 2-aminooxypropane-1,2,3-tricarboxylate;zirconium has a molecular weight of 343.41 g/mol, XLogP of -3.36, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for triamino 2-aminooxypropane-1,2,3-tricarboxylate;zirconium is sourced from PubChem (CID 87670454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).