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

C14H18CaN3Na3O10 — CID 25513

IUPACcalcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+].[Na+]
InChIInChI=1S/C14H23N3O10.Ca.3Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;/q;+2;3*+1/p-5
InChIKeyAYFCVLSUPGCQKD-UHFFFAOYSA-I
MW497.36 g/mol
LogP-18.73
Rot. Bonds16

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

calcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate (PubChem CID 25513) has the molecular formula C14H18CaN3Na3O10 and a molecular weight of 497.36 g/mol. Its IUPAC name is calcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate.

Molecular Properties

Compound Namecalcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
PubChem CID25513
Molecular FormulaC14H18CaN3Na3O10
Molecular Weight497.36 g/mol
Exact Mass497.03
IUPAC Namecalcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+].[Na+]
InChIInChI=1S/C14H23N3O10.Ca.3Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;/q;+2;3*+1/p-5
InChIKeyAYFCVLSUPGCQKD-UHFFFAOYSA-I
XLogP-18.73
TPSA210.37 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.36
LogP ≤ 5-18.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Related Compounds

Ethylenediaminetetraacetic Acid
CID 6049
Edetate Calcium Disodium Anhydrous
CID 6093170
Diethylenetriaminepentaacetic acid
CID 3053
Edetate Disodium
CID 636371
Edetate Sodium
CID 6144
Sodium Feredetate
CID 27461
Ethylenediaminetetraacetic acid disodium salt
CID 8759
Pentetate Zinc Trisodium
CID 164209
Disodium EDTA
CID 9839867
Disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 9902403
EDTA disodium salt
CID 13020083
Edta disodium
CID 44120005

Frequently Asked Questions

What is the IUPAC name of calcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate?
The IUPAC name of calcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate (CID 25513) is calcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate.
What is the SMILES notation for calcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate?
The canonical SMILES for calcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate is O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+].[Na+].
What is the InChIKey of calcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate?
The InChIKey is AYFCVLSUPGCQKD-UHFFFAOYSA-I. The full InChI is InChI=1S/C14H23N3O10.Ca.3Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;/q;+2;3*+1/p-5.
What are the key properties of calcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate?
calcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate has a molecular weight of 497.36 g/mol, XLogP of -18.73, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate is sourced from PubChem (CID 25513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).