bis(2-aminoethanol);bis(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one)

C28H48N4O6 — CID 67022782

IUPACbis(2-aminoethanol);bis(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one)
SMILESCc1cc(C2CCCCC2)n(O)c(=O)c1.Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO.NCCO
InChIInChI=1S/2C12H17NO2.2C2H7NO/c2*1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;2*3-1-2-4/h2*7-8,10,15H,2-6H2,1H3;2*4H,1-3H2
InChIKeyKRQSAZJPHNPDSY-UHFFFAOYSA-N
MW536.71 g/mol
LogP2.76
Rot. Bonds4

About bis(2-aminoethanol);bis(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one)

bis(2-aminoethanol);bis(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one) (PubChem CID 67022782) has the molecular formula C28H48N4O6 and a molecular weight of 536.71 g/mol. Its IUPAC name is bis(2-aminoethanol);bis(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one).

Molecular Properties

Compound Namebis(2-aminoethanol);bis(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one)
PubChem CID67022782
Molecular FormulaC28H48N4O6
Molecular Weight536.71 g/mol
Exact Mass536.36
IUPAC Namebis(2-aminoethanol);bis(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one)
SMILESCc1cc(C2CCCCC2)n(O)c(=O)c1.Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO.NCCO
InChIInChI=1S/2C12H17NO2.2C2H7NO/c2*1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;2*3-1-2-4/h2*7-8,10,15H,2-6H2,1H3;2*4H,1-3H2
InChIKeyKRQSAZJPHNPDSY-UHFFFAOYSA-N
XLogP2.76
TPSA176.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 52.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethanol);bis(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one)?
The IUPAC name of bis(2-aminoethanol);bis(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one) (CID 67022782) is bis(2-aminoethanol);bis(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one).
What is the SMILES notation for bis(2-aminoethanol);bis(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one)?
The canonical SMILES for bis(2-aminoethanol);bis(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one) is Cc1cc(C2CCCCC2)n(O)c(=O)c1.Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO.NCCO.
What is the InChIKey of bis(2-aminoethanol);bis(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one)?
The InChIKey is KRQSAZJPHNPDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H17NO2.2C2H7NO/c2*1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;2*3-1-2-4/h2*7-8,10,15H,2-6H2,1H3;2*4H,1-3H2.
What are the key properties of bis(2-aminoethanol);bis(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one)?
bis(2-aminoethanol);bis(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one) has a molecular weight of 536.71 g/mol, XLogP of 2.76, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoethanol);bis(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one) is sourced from PubChem (CID 67022782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).