potassium;zinc;2-[carboxymethyl(1,1-diphosphonoethyl)amino]acetic acid

C6H13KNO10P2Zn+3 — CID 126843280

IUPACpotassium;zinc;2-[carboxymethyl(1,1-diphosphonoethyl)amino]acetic acid
SMILESCC(N(CC(=O)O)CC(=O)O)(P(=O)(O)O)P(=O)(O)O.[K+].[Zn+2]
InChIInChI=1S/C6H13NO10P2.K.Zn/c1-6(18(12,13)14,19(15,16)17)7(2-4(8)9)3-5(10)11;;/h2-3H2,1H3,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17);;/q;+1;+2
InChIKeyQTBDNNIXXOKETI-UHFFFAOYSA-N
MW425.60 g/mol
LogP-4.51
Rot. Bonds7

About potassium;zinc;2-[carboxymethyl(1,1-diphosphonoethyl)amino]acetic acid

potassium;zinc;2-[carboxymethyl(1,1-diphosphonoethyl)amino]acetic acid (PubChem CID 126843280) has the molecular formula C6H13KNO10P2Zn+3 and a molecular weight of 425.60 g/mol. Its IUPAC name is potassium;zinc;2-[carboxymethyl(1,1-diphosphonoethyl)amino]acetic acid.

Molecular Properties

Compound Namepotassium;zinc;2-[carboxymethyl(1,1-diphosphonoethyl)amino]acetic acid
PubChem CID126843280
Molecular FormulaC6H13KNO10P2Zn+3
Molecular Weight425.60 g/mol
Exact Mass423.89
IUPAC Namepotassium;zinc;2-[carboxymethyl(1,1-diphosphonoethyl)amino]acetic acid
SMILESCC(N(CC(=O)O)CC(=O)O)(P(=O)(O)O)P(=O)(O)O.[K+].[Zn+2]
InChIInChI=1S/C6H13NO10P2.K.Zn/c1-6(18(12,13)14,19(15,16)17)7(2-4(8)9)3-5(10)11;;/h2-3H2,1H3,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17);;/q;+1;+2
InChIKeyQTBDNNIXXOKETI-UHFFFAOYSA-N
XLogP-4.51
TPSA192.90 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 5-4.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium;zinc;2-[carboxymethyl(1,1-diphosphonoethyl)amino]acetic acid?
The IUPAC name of potassium;zinc;2-[carboxymethyl(1,1-diphosphonoethyl)amino]acetic acid (CID 126843280) is potassium;zinc;2-[carboxymethyl(1,1-diphosphonoethyl)amino]acetic acid.
What is the SMILES notation for potassium;zinc;2-[carboxymethyl(1,1-diphosphonoethyl)amino]acetic acid?
The canonical SMILES for potassium;zinc;2-[carboxymethyl(1,1-diphosphonoethyl)amino]acetic acid is CC(N(CC(=O)O)CC(=O)O)(P(=O)(O)O)P(=O)(O)O.[K+].[Zn+2].
What is the InChIKey of potassium;zinc;2-[carboxymethyl(1,1-diphosphonoethyl)amino]acetic acid?
The InChIKey is QTBDNNIXXOKETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO10P2.K.Zn/c1-6(18(12,13)14,19(15,16)17)7(2-4(8)9)3-5(10)11;;/h2-3H2,1H3,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17);;/q;+1;+2.
What are the key properties of potassium;zinc;2-[carboxymethyl(1,1-diphosphonoethyl)amino]acetic acid?
potassium;zinc;2-[carboxymethyl(1,1-diphosphonoethyl)amino]acetic acid has a molecular weight of 425.60 g/mol, XLogP of -4.51, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;zinc;2-[carboxymethyl(1,1-diphosphonoethyl)amino]acetic acid is sourced from PubChem (CID 126843280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).