sodium 2-[[5-[(6-cyclohexyl-5-hydroxy-2-pyridinyl)methyl]-3,4,6-trimethyl-2-pyridinyl]oxy]acetate

C22H27N2NaO4 — CID 140581476

IUPACsodium 2-[[5-[(6-cyclohexyl-5-hydroxy-2-pyridinyl)methyl]-3,4,6-trimethyl-2-pyridinyl]oxy]acetate
SMILESCc1nc(OCC(=O)[O-])c(C)c(C)c1Cc1ccc(O)c(C2CCCCC2)n1.[Na+]
InChIInChI=1S/C22H28N2O4.Na/c1-13-14(2)22(28-12-20(26)27)23-15(3)18(13)11-17-9-10-19(25)21(24-17)16-7-5-4-6-8-16;/h9-10,16,25H,4-8,11-12H2,1-3H3,(H,26,27);/q;+1/p-1
InChIKeyOHQRZKCFJDSRJS-UHFFFAOYSA-M
MW406.46 g/mol
LogP-0.12
Rot. Bonds6

About sodium 2-[[5-[(6-cyclohexyl-5-hydroxy-2-pyridinyl)methyl]-3,4,6-trimethyl-2-pyridinyl]oxy]acetate

sodium 2-[[5-[(6-cyclohexyl-5-hydroxy-2-pyridinyl)methyl]-3,4,6-trimethyl-2-pyridinyl]oxy]acetate (PubChem CID 140581476) has the molecular formula C22H27N2NaO4 and a molecular weight of 406.46 g/mol. Its IUPAC name is sodium 2-[[5-[(6-cyclohexyl-5-hydroxy-2-pyridinyl)methyl]-3,4,6-trimethyl-2-pyridinyl]oxy]acetate.

Molecular Properties

Compound Namesodium 2-[[5-[(6-cyclohexyl-5-hydroxy-2-pyridinyl)methyl]-3,4,6-trimethyl-2-pyridinyl]oxy]acetate
PubChem CID140581476
Molecular FormulaC22H27N2NaO4
Molecular Weight406.46 g/mol
Exact Mass406.19
IUPAC Namesodium 2-[[5-[(6-cyclohexyl-5-hydroxy-2-pyridinyl)methyl]-3,4,6-trimethyl-2-pyridinyl]oxy]acetate
SMILESCc1nc(OCC(=O)[O-])c(C)c(C)c1Cc1ccc(O)c(C2CCCCC2)n1.[Na+]
InChIInChI=1S/C22H28N2O4.Na/c1-13-14(2)22(28-12-20(26)27)23-15(3)18(13)11-17-9-10-19(25)21(24-17)16-7-5-4-6-8-16;/h9-10,16,25H,4-8,11-12H2,1-3H3,(H,26,27);/q;+1/p-1
InChIKeyOHQRZKCFJDSRJS-UHFFFAOYSA-M
XLogP-0.12
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[5-[(6-cyclohexyl-5-hydroxy-2-pyridinyl)methyl]-3,4,6-trimethyl-2-pyridinyl]oxy]acetate?
The IUPAC name of sodium 2-[[5-[(6-cyclohexyl-5-hydroxy-2-pyridinyl)methyl]-3,4,6-trimethyl-2-pyridinyl]oxy]acetate (CID 140581476) is sodium 2-[[5-[(6-cyclohexyl-5-hydroxy-2-pyridinyl)methyl]-3,4,6-trimethyl-2-pyridinyl]oxy]acetate.
What is the SMILES notation for sodium 2-[[5-[(6-cyclohexyl-5-hydroxy-2-pyridinyl)methyl]-3,4,6-trimethyl-2-pyridinyl]oxy]acetate?
The canonical SMILES for sodium 2-[[5-[(6-cyclohexyl-5-hydroxy-2-pyridinyl)methyl]-3,4,6-trimethyl-2-pyridinyl]oxy]acetate is Cc1nc(OCC(=O)[O-])c(C)c(C)c1Cc1ccc(O)c(C2CCCCC2)n1.[Na+].
What is the InChIKey of sodium 2-[[5-[(6-cyclohexyl-5-hydroxy-2-pyridinyl)methyl]-3,4,6-trimethyl-2-pyridinyl]oxy]acetate?
The InChIKey is OHQRZKCFJDSRJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28N2O4.Na/c1-13-14(2)22(28-12-20(26)27)23-15(3)18(13)11-17-9-10-19(25)21(24-17)16-7-5-4-6-8-16;/h9-10,16,25H,4-8,11-12H2,1-3H3,(H,26,27);/q;+1/p-1.
What are the key properties of sodium 2-[[5-[(6-cyclohexyl-5-hydroxy-2-pyridinyl)methyl]-3,4,6-trimethyl-2-pyridinyl]oxy]acetate?
sodium 2-[[5-[(6-cyclohexyl-5-hydroxy-2-pyridinyl)methyl]-3,4,6-trimethyl-2-pyridinyl]oxy]acetate has a molecular weight of 406.46 g/mol, XLogP of -0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[5-[(6-cyclohexyl-5-hydroxy-2-pyridinyl)methyl]-3,4,6-trimethyl-2-pyridinyl]oxy]acetate is sourced from PubChem (CID 140581476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).