sodium 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate

C22H27N2NaO6 — CID 23674717

IUPACsodium 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate
SMILESCCOC(=O)CN(CCN(CC(=O)[O-])Cc1ccccc1O)Cc1ccccc1O.[Na+]
InChIInChI=1S/C22H28N2O6.Na/c1-2-30-22(29)16-24(14-18-8-4-6-10-20(18)26)12-11-23(15-21(27)28)13-17-7-3-5-9-19(17)25;/h3-10,25-26H,2,11-16H2,1H3,(H,27,28);/q;+1/p-1
InChIKeyGEDCAPDTGTYAND-UHFFFAOYSA-M
MW438.46 g/mol
LogP-2.28
Rot. Bonds12

About sodium 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate

sodium 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate (PubChem CID 23674717) has the molecular formula C22H27N2NaO6 and a molecular weight of 438.46 g/mol. Its IUPAC name is sodium 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate
PubChem CID23674717
Molecular FormulaC22H27N2NaO6
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Namesodium 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate
SMILESCCOC(=O)CN(CCN(CC(=O)[O-])Cc1ccccc1O)Cc1ccccc1O.[Na+]
InChIInChI=1S/C22H28N2O6.Na/c1-2-30-22(29)16-24(14-18-8-4-6-10-20(18)26)12-11-23(15-21(27)28)13-17-7-3-5-9-19(17)25;/h3-10,25-26H,2,11-16H2,1H3,(H,27,28);/q;+1/p-1
InChIKeyGEDCAPDTGTYAND-UHFFFAOYSA-M
XLogP-2.28
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 5-2.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate?
The IUPAC name of sodium 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate (CID 23674717) is sodium 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate.
What is the SMILES notation for sodium 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate?
The canonical SMILES for sodium 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate is CCOC(=O)CN(CCN(CC(=O)[O-])Cc1ccccc1O)Cc1ccccc1O.[Na+].
What is the InChIKey of sodium 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate?
The InChIKey is GEDCAPDTGTYAND-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28N2O6.Na/c1-2-30-22(29)16-24(14-18-8-4-6-10-20(18)26)12-11-23(15-21(27)28)13-17-7-3-5-9-19(17)25;/h3-10,25-26H,2,11-16H2,1H3,(H,27,28);/q;+1/p-1.
What are the key properties of sodium 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate?
sodium 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate has a molecular weight of 438.46 g/mol, XLogP of -2.28, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-[(2-ethoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetate is sourced from PubChem (CID 23674717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).