azane;2-[tris(carboxymethyl)azaniumyl]acetate;hydrate

C8H16N2O9 — CID 173231263

IUPACazane;2-[tris(carboxymethyl)azaniumyl]acetate;hydrate
SMILESN.O.O=C([O-])C[N+](CC(=O)O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H11NO8.H3N.H2O/c10-5(11)1-9(2-6(12)13,3-7(14)15)4-8(16)17;;/h1-4H2,(H3-,10,11,12,13,14,15,16,17);1H3;1H2
InChIKeyDSEFJRIDVXKTRH-UHFFFAOYSA-N
MW284.22 g/mol
LogP-3.86
Rot. Bonds8

About azane;2-[tris(carboxymethyl)azaniumyl]acetate;hydrate

azane;2-[tris(carboxymethyl)azaniumyl]acetate;hydrate (PubChem CID 173231263) has the molecular formula C8H16N2O9 and a molecular weight of 284.22 g/mol. Its IUPAC name is azane;2-[tris(carboxymethyl)azaniumyl]acetate;hydrate.

Molecular Properties

Compound Nameazane;2-[tris(carboxymethyl)azaniumyl]acetate;hydrate
PubChem CID173231263
Molecular FormulaC8H16N2O9
Molecular Weight284.22 g/mol
Exact Mass284.09
IUPAC Nameazane;2-[tris(carboxymethyl)azaniumyl]acetate;hydrate
SMILESN.O.O=C([O-])C[N+](CC(=O)O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H11NO8.H3N.H2O/c10-5(11)1-9(2-6(12)13,3-7(14)15)4-8(16)17;;/h1-4H2,(H3-,10,11,12,13,14,15,16,17);1H3;1H2
InChIKeyDSEFJRIDVXKTRH-UHFFFAOYSA-N
XLogP-3.86
TPSA218.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 5-3.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

azane;tetrakis(carboxymethyl)azanium
CID 87323838
azane;2-[bis(carboxymethyl)-(2-ethoxy-2-oxoethyl)azaniumyl]acetate
CID 173407569
sodium;azane;2-[bis(carboxymethyl)-(2-ethoxy-2-oxoethyl)azaniumyl]acetate
CID 173157923
2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate
CID 177497033
2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate
CID 177422870
2-[bis(carboxymethyl)-[(E)-pentadec-3-enyl]azaniumyl]acetate
CID 177403722
2-[bis(carboxymethyl)-[(E)-icos-7-enyl]azaniumyl]acetate
CID 177384557
2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate
CID 177404568
2-[bis(carboxymethyl)-[(E)-nonadec-14-enyl]azaniumyl]acetate
CID 177449697
2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate
CID 177456430
azane;2-(trimethylazaniumyl)acetate
CID 19995695
tris(carboxymethyl)-(2-hydroxyethyl)azanium
CID 10331654

Frequently Asked Questions

What is the IUPAC name of azane;2-[tris(carboxymethyl)azaniumyl]acetate;hydrate?
The IUPAC name of azane;2-[tris(carboxymethyl)azaniumyl]acetate;hydrate (CID 173231263) is azane;2-[tris(carboxymethyl)azaniumyl]acetate;hydrate.
What is the SMILES notation for azane;2-[tris(carboxymethyl)azaniumyl]acetate;hydrate?
The canonical SMILES for azane;2-[tris(carboxymethyl)azaniumyl]acetate;hydrate is N.O.O=C([O-])C[N+](CC(=O)O)(CC(=O)O)CC(=O)O.
What is the InChIKey of azane;2-[tris(carboxymethyl)azaniumyl]acetate;hydrate?
The InChIKey is DSEFJRIDVXKTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO8.H3N.H2O/c10-5(11)1-9(2-6(12)13,3-7(14)15)4-8(16)17;;/h1-4H2,(H3-,10,11,12,13,14,15,16,17);1H3;1H2.
What are the key properties of azane;2-[tris(carboxymethyl)azaniumyl]acetate;hydrate?
azane;2-[tris(carboxymethyl)azaniumyl]acetate;hydrate has a molecular weight of 284.22 g/mol, XLogP of -3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-[tris(carboxymethyl)azaniumyl]acetate;hydrate is sourced from PubChem (CID 173231263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).