hexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride

C20H40N4Na6O15 — CID 173154313

IUPAChexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O.[H-].[H-].[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.C10H18N2O7.6Na.6H/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19;;;;;;;;;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);13H,1-7H2,(H,14,15)(H,16,17)(H,18,19);;;;;;;;;;;;/q;;6*+1;6*-1
InChIKeyMBTUIMCOWVLVLJ-UHFFFAOYSA-N
MW714.49 g/mol
LogP-21.54
Rot. Bonds22

About hexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride

hexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride (PubChem CID 173154313) has the molecular formula C20H40N4Na6O15 and a molecular weight of 714.49 g/mol. Its IUPAC name is hexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride.

Molecular Properties

Compound Namehexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride
PubChem CID173154313
Molecular FormulaC20H40N4Na6O15
Molecular Weight714.49 g/mol
Exact Mass714.19
IUPAC Namehexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O.[H-].[H-].[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.C10H18N2O7.6Na.6H/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19;;;;;;;;;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);13H,1-7H2,(H,14,15)(H,16,17)(H,18,19);;;;;;;;;;;;/q;;6*+1;6*-1
InChIKeyMBTUIMCOWVLVLJ-UHFFFAOYSA-N
XLogP-21.54
TPSA294.29 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.49
LogP ≤ 5-21.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

azanium;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron
CID 163360235
disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;hydride;iron
CID 173090739
CID 87469111
CID 87469111
trisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate)
CID 173437538
disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+)
CID 139596317
magnesium;disodium;bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);hydride
CID 173152374
Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid
CID 131710950
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(2+)
CID 6396686
Ca-DTPA
CID 86735184
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;lanthanum(3+)
CID 10230281
azane;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ruthenium
CID 173217392
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]amino]acetic acid;molecular hydrogen
CID 160537097

Frequently Asked Questions

What is the IUPAC name of hexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride?
The IUPAC name of hexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride (CID 173154313) is hexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride.
What is the SMILES notation for hexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride?
The canonical SMILES for hexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O.[H-].[H-].[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride?
The InChIKey is MBTUIMCOWVLVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.C10H18N2O7.6Na.6H/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19;;;;;;;;;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);13H,1-7H2,(H,14,15)(H,16,17)(H,18,19);;;;;;;;;;;;/q;;6*+1;6*-1.
What are the key properties of hexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride?
hexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride has a molecular weight of 714.49 g/mol, XLogP of -21.54, 22 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride is sourced from PubChem (CID 173154313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).