tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)

C20H24Ca4N4O16 — CID 157417440

IUPACtetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)
SMILESO=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].[Ca+2]
InChIInChI=1S/2C10H16N2O8.4Ca/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;;4*+2/p-8
InChIKeyBPAAJJJCFGIYES-UHFFFAOYSA-F
MW736.74 g/mol
LogP-16.34
Rot. Bonds22

About tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)

tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate) (PubChem CID 157417440) has the molecular formula C20H24Ca4N4O16 and a molecular weight of 736.74 g/mol. Its IUPAC name is tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate).

Molecular Properties

Compound Nametetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)
PubChem CID157417440
Molecular FormulaC20H24Ca4N4O16
Molecular Weight736.74 g/mol
Exact Mass735.97
IUPAC Nametetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)
SMILESO=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].[Ca+2]
InChIInChI=1S/2C10H16N2O8.4Ca/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;;4*+2/p-8
InChIKeyBPAAJJJCFGIYES-UHFFFAOYSA-F
XLogP-16.34
TPSA334.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.74
LogP ≤ 5-16.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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Related Compounds

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
triazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 139597842
pentakis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(vanadium)
CID 173065656
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
hexasodium;bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);nickel(2+)
CID 159433382
disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron
CID 18401221
azanium;copper;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 172642988

Frequently Asked Questions

What is the IUPAC name of tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)?
The IUPAC name of tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate) (CID 157417440) is tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate).
What is the SMILES notation for tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)?
The canonical SMILES for tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate) 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].[Ca+2].
What is the InChIKey of tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)?
The InChIKey is BPAAJJJCFGIYES-UHFFFAOYSA-F. The full InChI is InChI=1S/2C10H16N2O8.4Ca/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;;4*+2/p-8.
What are the key properties of tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)?
tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate) has a molecular weight of 736.74 g/mol, XLogP of -16.34, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate) is sourced from PubChem (CID 157417440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).