bis(2-[bis(carboxymethyl)amino]acetic acid);cadmium

C12H18Cd3N2O12 — CID 76871832

IUPACbis(2-[bis(carboxymethyl)amino]acetic acid);cadmium
SMILESO=C(O)CN(CC(=O)O)CC(=O)O.O=C(O)CN(CC(=O)O)CC(=O)O.[Cd].[Cd].[Cd]
InChIInChI=1S/2C6H9NO6.3Cd/c2*8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h2*1-3H2,(H,8,9)(H,10,11)(H,12,13);;;
InChIKeyBFZOAMFULALTFP-UHFFFAOYSA-N
MW719.51 g/mol
LogP-2.92
Rot. Bonds12

About bis(2-[bis(carboxymethyl)amino]acetic acid);cadmium

bis(2-[bis(carboxymethyl)amino]acetic acid);cadmium (PubChem CID 76871832) has the molecular formula C12H18Cd3N2O12 and a molecular weight of 719.51 g/mol. Its IUPAC name is bis(2-[bis(carboxymethyl)amino]acetic acid);cadmium.

Molecular Properties

Compound Namebis(2-[bis(carboxymethyl)amino]acetic acid);cadmium
PubChem CID76871832
Molecular FormulaC12H18Cd3N2O12
Molecular Weight719.51 g/mol
Exact Mass723.80
IUPAC Namebis(2-[bis(carboxymethyl)amino]acetic acid);cadmium
SMILESO=C(O)CN(CC(=O)O)CC(=O)O.O=C(O)CN(CC(=O)O)CC(=O)O.[Cd].[Cd].[Cd]
InChIInChI=1S/2C6H9NO6.3Cd/c2*8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h2*1-3H2,(H,8,9)(H,10,11)(H,12,13);;;
InChIKeyBFZOAMFULALTFP-UHFFFAOYSA-N
XLogP-2.92
TPSA230.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.51
LogP ≤ 5-2.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(2-[bis(carboxymethyl)amino]acetic acid);cadmium?
The IUPAC name of bis(2-[bis(carboxymethyl)amino]acetic acid);cadmium (CID 76871832) is bis(2-[bis(carboxymethyl)amino]acetic acid);cadmium.
What is the SMILES notation for bis(2-[bis(carboxymethyl)amino]acetic acid);cadmium?
The canonical SMILES for bis(2-[bis(carboxymethyl)amino]acetic acid);cadmium is O=C(O)CN(CC(=O)O)CC(=O)O.O=C(O)CN(CC(=O)O)CC(=O)O.[Cd].[Cd].[Cd].
What is the InChIKey of bis(2-[bis(carboxymethyl)amino]acetic acid);cadmium?
The InChIKey is BFZOAMFULALTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H9NO6.3Cd/c2*8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h2*1-3H2,(H,8,9)(H,10,11)(H,12,13);;;.
What are the key properties of bis(2-[bis(carboxymethyl)amino]acetic acid);cadmium?
bis(2-[bis(carboxymethyl)amino]acetic acid);cadmium has a molecular weight of 719.51 g/mol, XLogP of -2.92, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[bis(carboxymethyl)amino]acetic acid);cadmium is sourced from PubChem (CID 76871832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).