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

C46H77N5O9 — CID 174864587

IUPACbis(2-aminoethanol);cyclohexanol;tris(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one)
SMILESCc1cc(C2CCCCC2)n(O)c(=O)c1.Cc1cc(C2CCCCC2)n(O)c(=O)c1.Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO.NCCO.OC1CCCCC1
InChIInChI=1S/3C12H17NO2.C6H12O.2C2H7NO/c3*1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;7-6-4-2-1-3-5-6;2*3-1-2-4/h3*7-8,10,15H,2-6H2,1H3;6-7H,1-5H2;2*4H,1-3H2
InChIKeyJTLGZQAYUFXPGN-UHFFFAOYSA-N
MW844.15 g/mol
LogP6.51
Rot. Bonds5

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

bis(2-aminoethanol);cyclohexanol;tris(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one) (PubChem CID 174864587) has the molecular formula C46H77N5O9 and a molecular weight of 844.15 g/mol. Its IUPAC name is bis(2-aminoethanol);cyclohexanol;tris(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one).

Molecular Properties

Compound Namebis(2-aminoethanol);cyclohexanol;tris(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one)
PubChem CID174864587
Molecular FormulaC46H77N5O9
Molecular Weight844.15 g/mol
Exact Mass843.57
IUPAC Namebis(2-aminoethanol);cyclohexanol;tris(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one)
SMILESCc1cc(C2CCCCC2)n(O)c(=O)c1.Cc1cc(C2CCCCC2)n(O)c(=O)c1.Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO.NCCO.OC1CCCCC1
InChIInChI=1S/3C12H17NO2.C6H12O.2C2H7NO/c3*1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;7-6-4-2-1-3-5-6;2*3-1-2-4/h3*7-8,10,15H,2-6H2,1H3;6-7H,1-5H2;2*4H,1-3H2
InChIKeyJTLGZQAYUFXPGN-UHFFFAOYSA-N
XLogP6.51
TPSA239.42 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500844.15
LogP ≤ 56.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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);cyclohexanol;tris(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one)?
The IUPAC name of bis(2-aminoethanol);cyclohexanol;tris(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one) (CID 174864587) is bis(2-aminoethanol);cyclohexanol;tris(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one).
What is the SMILES notation for bis(2-aminoethanol);cyclohexanol;tris(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one)?
The canonical SMILES for bis(2-aminoethanol);cyclohexanol;tris(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one) is Cc1cc(C2CCCCC2)n(O)c(=O)c1.Cc1cc(C2CCCCC2)n(O)c(=O)c1.Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO.NCCO.OC1CCCCC1.
What is the InChIKey of bis(2-aminoethanol);cyclohexanol;tris(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one)?
The InChIKey is JTLGZQAYUFXPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H17NO2.C6H12O.2C2H7NO/c3*1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;7-6-4-2-1-3-5-6;2*3-1-2-4/h3*7-8,10,15H,2-6H2,1H3;6-7H,1-5H2;2*4H,1-3H2.
What are the key properties of bis(2-aminoethanol);cyclohexanol;tris(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one)?
bis(2-aminoethanol);cyclohexanol;tris(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one) has a molecular weight of 844.15 g/mol, XLogP of 6.51, 5 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoethanol);cyclohexanol;tris(6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one) is sourced from PubChem (CID 174864587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).