bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);dihydrate

C20H36N4O18 — CID 23200051

IUPACbis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);dihydrate
SMILESO.O.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
InChIInChI=1S/2C10H16N2O8.2H2O/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);2*1H2
InChIKeyIISBKFBRYOWVGX-UHFFFAOYSA-N
MW620.52 g/mol
LogP-5.79
Rot. Bonds22

About bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);dihydrate

bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);dihydrate (PubChem CID 23200051) has the molecular formula C20H36N4O18 and a molecular weight of 620.52 g/mol. Its IUPAC name is bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);dihydrate.

Molecular Properties

Compound Namebis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);dihydrate
PubChem CID23200051
Molecular FormulaC20H36N4O18
Molecular Weight620.52 g/mol
Exact Mass620.20
IUPAC Namebis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);dihydrate
SMILESO.O.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
InChIInChI=1S/2C10H16N2O8.2H2O/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);2*1H2
InChIKeyIISBKFBRYOWVGX-UHFFFAOYSA-N
XLogP-5.79
TPSA374.36 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.52
LogP ≤ 5-5.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);dihydrate?
The IUPAC name of bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);dihydrate (CID 23200051) is bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);dihydrate.
What is the SMILES notation for bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);dihydrate?
The canonical SMILES for bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);dihydrate is O.O.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.
What is the InChIKey of bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);dihydrate?
The InChIKey is IISBKFBRYOWVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16N2O8.2H2O/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);2*1H2.
What are the key properties of bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);dihydrate?
bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);dihydrate has a molecular weight of 620.52 g/mol, XLogP of -5.79, 22 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);dihydrate is sourced from PubChem (CID 23200051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).