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

C12H21N2NaO11S — CID 146467224

IUPACsodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonate
SMILESCCS(=O)(=O)[O-].O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Na+]
InChIInChI=1S/C10H16N2O8.C2H6O3S.Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2-6(3,4)5;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2H2,1H3,(H,3,4,5);/q;;+1/p-1
InChIKeyYIDKOFYETFYVJT-UHFFFAOYSA-M
MW424.36 g/mol
LogP-5.52
Rot. Bonds12

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

sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonate (PubChem CID 146467224) has the molecular formula C12H21N2NaO11S and a molecular weight of 424.36 g/mol. Its IUPAC name is sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonate.

Molecular Properties

Compound Namesodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonate
PubChem CID146467224
Molecular FormulaC12H21N2NaO11S
Molecular Weight424.36 g/mol
Exact Mass424.08
IUPAC Namesodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonate
SMILESCCS(=O)(=O)[O-].O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Na+]
InChIInChI=1S/C10H16N2O8.C2H6O3S.Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2-6(3,4)5;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2H2,1H3,(H,3,4,5);/q;;+1/p-1
InChIKeyYIDKOFYETFYVJT-UHFFFAOYSA-M
XLogP-5.52
TPSA212.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 5-5.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonate?
The IUPAC name of sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonate (CID 146467224) is sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonate.
What is the SMILES notation for sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonate?
The canonical SMILES for sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonate is CCS(=O)(=O)[O-].O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Na+].
What is the InChIKey of sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonate?
The InChIKey is YIDKOFYETFYVJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N2O8.C2H6O3S.Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2-6(3,4)5;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2H2,1H3,(H,3,4,5);/q;;+1/p-1.
What are the key properties of sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonate?
sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonate has a molecular weight of 424.36 g/mol, XLogP of -5.52, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethanesulfonate is sourced from PubChem (CID 146467224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).