azane;2-[tris(carboxymethyl)azaniumyl]butanoate

C10H18N2O8 — CID 173074972

IUPACazane;2-[tris(carboxymethyl)azaniumyl]butanoate
SMILESCCC(C(=O)[O-])[N+](CC(=O)O)(CC(=O)O)CC(=O)O.N
InChIInChI=1S/C10H15NO8.H3N/c1-2-6(10(18)19)11(3-7(12)13,4-8(14)15)5-9(16)17;/h6H,2-5H2,1H3,(H3-,12,13,14,15,16,17,18,19);1H3
InChIKeyLLHGJMBLYGXEQY-UHFFFAOYSA-N
MW294.26 g/mol
LogP-2.25
Rot. Bonds9

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

azane;2-[tris(carboxymethyl)azaniumyl]butanoate (PubChem CID 173074972) has the molecular formula C10H18N2O8 and a molecular weight of 294.26 g/mol. Its IUPAC name is azane;2-[tris(carboxymethyl)azaniumyl]butanoate.

Molecular Properties

Compound Nameazane;2-[tris(carboxymethyl)azaniumyl]butanoate
PubChem CID173074972
Molecular FormulaC10H18N2O8
Molecular Weight294.26 g/mol
Exact Mass294.11
IUPAC Nameazane;2-[tris(carboxymethyl)azaniumyl]butanoate
SMILESCCC(C(=O)[O-])[N+](CC(=O)O)(CC(=O)O)CC(=O)O.N
InChIInChI=1S/C10H15NO8.H3N/c1-2-6(10(18)19)11(3-7(12)13,4-8(14)15)5-9(16)17;/h6H,2-5H2,1H3,(H3-,12,13,14,15,16,17,18,19);1H3
InChIKeyLLHGJMBLYGXEQY-UHFFFAOYSA-N
XLogP-2.25
TPSA187.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-2.25
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

carboxymethyl-pentan-3-yl-dipropylazanium
CID 24832995
2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate
CID 159913511
azane;tetrakis(carboxymethyl)azanium
CID 87323838
azane;2-[tris(carboxymethyl)azaniumyl]acetate;hydrate
CID 173231263
tris(2-ethylbutanoate);niobium(3+)
CID 173096666
lithium 2-ethylbutanoate
CID 23681528
dialuminum;tris(2-ethylpropanedioate)
CID 157429593
2-methylbutanoate
CID 91073357
magnesium 2-ethylpropanedioate
CID 22261989
dipotassium;2,3-diethylbutanedioate
CID 88780134
2-[bis(1-carboxypropyl)-[(E)-hexadec-1-enyl]azaniumyl]butanoate
CID 177489299
2-(tributylazaniumyl)dodecanoate
CID 20818039

Frequently Asked Questions

What is the IUPAC name of azane;2-[tris(carboxymethyl)azaniumyl]butanoate?
The IUPAC name of azane;2-[tris(carboxymethyl)azaniumyl]butanoate (CID 173074972) is azane;2-[tris(carboxymethyl)azaniumyl]butanoate.
What is the SMILES notation for azane;2-[tris(carboxymethyl)azaniumyl]butanoate?
The canonical SMILES for azane;2-[tris(carboxymethyl)azaniumyl]butanoate is CCC(C(=O)[O-])[N+](CC(=O)O)(CC(=O)O)CC(=O)O.N.
What is the InChIKey of azane;2-[tris(carboxymethyl)azaniumyl]butanoate?
The InChIKey is LLHGJMBLYGXEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO8.H3N/c1-2-6(10(18)19)11(3-7(12)13,4-8(14)15)5-9(16)17;/h6H,2-5H2,1H3,(H3-,12,13,14,15,16,17,18,19);1H3.
What are the key properties of azane;2-[tris(carboxymethyl)azaniumyl]butanoate?
azane;2-[tris(carboxymethyl)azaniumyl]butanoate has a molecular weight of 294.26 g/mol, XLogP of -2.25, 9 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]butanoate is sourced from PubChem (CID 173074972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).