tricalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride

C20H30Ca3N4O16 — CID 173013675

About tricalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride

tricalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride (PubChem CID 173013675) has the molecular formula C20H30Ca3N4O16 and a molecular weight of 702.71 g/mol. Its IUPAC name is tricalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride.

Molecular Properties

• Compound Name: tricalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride
• PubChem CID: 173013675
• Molecular Formula: C20H30Ca3N4O16
• Molecular Weight: 702.71 g/mol
• Exact Mass: 702.05
• IUPAC Name: tricalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride
• SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Ca+2].[Ca+2].[H-].[H-]
• InChI: InChI=1S/2C10H16N2O8.3Ca.2H/c2*13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;/h2*1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;;/q;;3*+2;2*-1/p-4
• InChIKey: CMWKAWJMWUVCEB-UHFFFAOYSA-J
• XLogP: -10.40
• TPSA: 322.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.71
LogP ≤ 5	-10.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tricalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride?

The IUPAC name of tricalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride (CID 173013675) is tricalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride.

What is the SMILES notation for tricalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride?

The canonical SMILES for tricalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Ca+2].[Ca+2].[H-].[H-].

What is the InChIKey of tricalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride?

The InChIKey is CMWKAWJMWUVCEB-UHFFFAOYSA-J. The full InChI is InChI=1S/2C10H16N2O8.3Ca.2H/c2*13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;/h2*1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;;/q;;3*+2;2*-1/p-4.

What are the key properties of tricalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride?

tricalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride has a molecular weight of 702.71 g/mol, XLogP of -10.40, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tricalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride is sourced from PubChem (CID 173013675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).