calcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron;piperazine

C14H24CaN4O8 — CID 76955902

IUPACcalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron;piperazine
SMILESC1CNCCN1.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[H+].[H+]
InChIInChI=1S/C10H16N2O8.C4H10N2.Ca/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2-6-4-3-5-1;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);5-6H,1-4H2;/q;;+2/p-2
InChIKeyROJMAHHOFDIQTI-UHFFFAOYSA-L
MW416.44 g/mol
LogP-8.39
Rot. Bonds11

About calcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron;piperazine

calcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron;piperazine (PubChem CID 76955902) has the molecular formula C14H24CaN4O8 and a molecular weight of 416.44 g/mol. Its IUPAC name is calcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron;piperazine.

Molecular Properties

Compound Namecalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron;piperazine
PubChem CID76955902
Molecular FormulaC14H24CaN4O8
Molecular Weight416.44 g/mol
Exact Mass416.12
IUPAC Namecalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron;piperazine
SMILESC1CNCCN1.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[H+].[H+]
InChIInChI=1S/C10H16N2O8.C4H10N2.Ca/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2-6-4-3-5-1;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);5-6H,1-4H2;/q;;+2/p-2
InChIKeyROJMAHHOFDIQTI-UHFFFAOYSA-L
XLogP-8.39
TPSA191.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 5-8.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)
CID 157417440
disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron
CID 18401221
2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium-111(3+)
CID 76967078
pentakis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(vanadium)
CID 173065656
triazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 139597842
tris(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(gold(3+))
CID 173205311
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;palladium
CID 15436232
heptasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 23616700
heptakis(2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate);pentakis(technetium(7+))
CID 173079714
potassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+)
CID 172907632
magnesium;sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 21123918
copper;dipotassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 138756764

Frequently Asked Questions

What is the IUPAC name of calcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron;piperazine?
The IUPAC name of calcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron;piperazine (CID 76955902) is calcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron;piperazine.
What is the SMILES notation for calcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron;piperazine?
The canonical SMILES for calcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron;piperazine is C1CNCCN1.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[H+].[H+].
What is the InChIKey of calcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron;piperazine?
The InChIKey is ROJMAHHOFDIQTI-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16N2O8.C4H10N2.Ca/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2-6-4-3-5-1;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);5-6H,1-4H2;/q;;+2/p-2.
What are the key properties of calcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron;piperazine?
calcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron;piperazine has a molecular weight of 416.44 g/mol, XLogP of -8.39, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron;piperazine is sourced from PubChem (CID 76955902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).