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

C21H25N2NaO6 — CID 23699351

IUPACsodium 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate
SMILESCOC(=O)CN(CCN(CC(=O)[O-])Cc1ccccc1O)Cc1ccccc1O.[Na+]
InChIInChI=1S/C21H26N2O6.Na/c1-29-21(28)15-23(13-17-7-3-5-9-19(17)25)11-10-22(14-20(26)27)12-16-6-2-4-8-18(16)24;/h2-9,24-25H,10-15H2,1H3,(H,26,27);/q;+1/p-1
InChIKeyZDACOFSUZBBJJQ-UHFFFAOYSA-M
MW424.43 g/mol
LogP-2.67
Rot. Bonds11

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

sodium 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate (PubChem CID 23699351) has the molecular formula C21H25N2NaO6 and a molecular weight of 424.43 g/mol. Its IUPAC name is sodium 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate
PubChem CID23699351
Molecular FormulaC21H25N2NaO6
Molecular Weight424.43 g/mol
Exact Mass424.16
IUPAC Namesodium 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate
SMILESCOC(=O)CN(CCN(CC(=O)[O-])Cc1ccccc1O)Cc1ccccc1O.[Na+]
InChIInChI=1S/C21H26N2O6.Na/c1-29-21(28)15-23(13-17-7-3-5-9-19(17)25)11-10-22(14-20(26)27)12-16-6-2-4-8-18(16)24;/h2-9,24-25H,10-15H2,1H3,(H,26,27);/q;+1/p-1
InChIKeyZDACOFSUZBBJJQ-UHFFFAOYSA-M
XLogP-2.67
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 5-2.67
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-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate?
The IUPAC name of sodium 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate (CID 23699351) is sodium 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate.
What is the SMILES notation for sodium 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate?
The canonical SMILES for sodium 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate is COC(=O)CN(CCN(CC(=O)[O-])Cc1ccccc1O)Cc1ccccc1O.[Na+].
What is the InChIKey of sodium 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate?
The InChIKey is ZDACOFSUZBBJJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26N2O6.Na/c1-29-21(28)15-23(13-17-7-3-5-9-19(17)25)11-10-22(14-20(26)27)12-16-6-2-4-8-18(16)24;/h2-9,24-25H,10-15H2,1H3,(H,26,27);/q;+1/p-1.
What are the key properties of sodium 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate?
sodium 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate has a molecular weight of 424.43 g/mol, XLogP of -2.67, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetate is sourced from PubChem (CID 23699351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).