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

C14H21CaN3O10 — CID 17320

IUPACcalcium 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Ca+2]
InChIInChI=1S/C14H23N3O10.Ca/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/p-2
InChIKeyBHRQIJRLOVHRKH-UHFFFAOYSA-L
MW431.41 g/mol
LogP-5.73
Rot. Bonds16

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

calcium 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate (PubChem CID 17320) has the molecular formula C14H21CaN3O10 and a molecular weight of 431.41 g/mol. Its IUPAC name is calcium 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate.

Molecular Properties

Compound Namecalcium 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate
PubChem CID17320
Molecular FormulaC14H21CaN3O10
Molecular Weight431.41 g/mol
Exact Mass431.09
IUPAC Namecalcium 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Ca+2]
InChIInChI=1S/C14H23N3O10.Ca/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/p-2
InChIKeyBHRQIJRLOVHRKH-UHFFFAOYSA-L
XLogP-5.73
TPSA201.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 5-5.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of calcium 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate?
The IUPAC name of calcium 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate (CID 17320) is calcium 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate.
What is the SMILES notation for calcium 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate?
The canonical SMILES for calcium 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)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].
What is the InChIKey of calcium 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate?
The InChIKey is BHRQIJRLOVHRKH-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H23N3O10.Ca/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/p-2.
What are the key properties of calcium 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate?
calcium 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate has a molecular weight of 431.41 g/mol, XLogP of -5.73, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate is sourced from PubChem (CID 17320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).