4-hydroxy-3,3,5,5-tetra(nonyl)-1-octylpiperazine-2,6-dione

C48H94N2O3 — CID 163625566

IUPAC4-hydroxy-3,3,5,5-tetra(nonyl)-1-octylpiperazine-2,6-dione
SMILESCCCCCCCCCC1(CCCCCCCCC)C(=O)N(CCCCCCCC)C(=O)C(CCCCCCCCC)(CCCCCCCCC)N1O
InChIInChI=1S/C48H94N2O3/c1-6-11-16-21-26-30-35-40-47(41-36-31-27-22-17-12-7-2)45(51)49(44-39-34-25-20-15-10-5)46(52)48(50(47)53,42-37-32-28-23-18-13-8-3)43-38-33-29-24-19-14-9-4/h53H,6-44H2,1-5H3
InChIKeyHRSFAJPBGJSDNC-UHFFFAOYSA-N
MW747.29 g/mol
LogP15.45
Rot. Bonds39

About 4-hydroxy-3,3,5,5-tetra(nonyl)-1-octylpiperazine-2,6-dione

4-hydroxy-3,3,5,5-tetra(nonyl)-1-octylpiperazine-2,6-dione (PubChem CID 163625566) has the molecular formula C48H94N2O3 and a molecular weight of 747.29 g/mol. Its IUPAC name is 4-hydroxy-3,3,5,5-tetra(nonyl)-1-octylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-hydroxy-3,3,5,5-tetra(nonyl)-1-octylpiperazine-2,6-dione
PubChem CID163625566
Molecular FormulaC48H94N2O3
Molecular Weight747.29 g/mol
Exact Mass746.73
IUPAC Name4-hydroxy-3,3,5,5-tetra(nonyl)-1-octylpiperazine-2,6-dione
SMILESCCCCCCCCCC1(CCCCCCCCC)C(=O)N(CCCCCCCC)C(=O)C(CCCCCCCCC)(CCCCCCCCC)N1O
InChIInChI=1S/C48H94N2O3/c1-6-11-16-21-26-30-35-40-47(41-36-31-27-22-17-12-7-2)45(51)49(44-39-34-25-20-15-10-5)46(52)48(50(47)53,42-37-32-28-23-18-13-8-3)43-38-33-29-24-19-14-9-4/h53H,6-44H2,1-5H3
InChIKeyHRSFAJPBGJSDNC-UHFFFAOYSA-N
XLogP15.45
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.29
LogP ≤ 515.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione
CID 14669715
1,3-diheptyl-1,3-diazetidine-2,4-dione
CID 18730690
1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione
CID 58800399
1,3-dihexyl-3-sulfanylpyrrolidine-2,5-dione
CID 87207528
1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one
CID 102412122
1-hexyl-3,4-diphenylpyrrolidine-2,5-dione
CID 58821955
1,3-dibromo-5,5-diheptylimidazolidine-2,4-dione
CID 54077958
1-hexadecylpyrrole-2,5-dione
CID 4526314
1,3-dichloro-5,5-dihexylimidazolidine-2,4-dione
CID 54561396
5-dodecyl-5-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 101170696
1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione
CID 86042551
1,3-bis[[methyl(octadecyl)amino]methyl]-5,5-dioctylimidazolidine-2,4-dione
CID 54361411

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,3,5,5-tetra(nonyl)-1-octylpiperazine-2,6-dione?
The IUPAC name of 4-hydroxy-3,3,5,5-tetra(nonyl)-1-octylpiperazine-2,6-dione (CID 163625566) is 4-hydroxy-3,3,5,5-tetra(nonyl)-1-octylpiperazine-2,6-dione.
What is the SMILES notation for 4-hydroxy-3,3,5,5-tetra(nonyl)-1-octylpiperazine-2,6-dione?
The canonical SMILES for 4-hydroxy-3,3,5,5-tetra(nonyl)-1-octylpiperazine-2,6-dione is CCCCCCCCCC1(CCCCCCCCC)C(=O)N(CCCCCCCC)C(=O)C(CCCCCCCCC)(CCCCCCCCC)N1O.
What is the InChIKey of 4-hydroxy-3,3,5,5-tetra(nonyl)-1-octylpiperazine-2,6-dione?
The InChIKey is HRSFAJPBGJSDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94N2O3/c1-6-11-16-21-26-30-35-40-47(41-36-31-27-22-17-12-7-2)45(51)49(44-39-34-25-20-15-10-5)46(52)48(50(47)53,42-37-32-28-23-18-13-8-3)43-38-33-29-24-19-14-9-4/h53H,6-44H2,1-5H3.
What are the key properties of 4-hydroxy-3,3,5,5-tetra(nonyl)-1-octylpiperazine-2,6-dione?
4-hydroxy-3,3,5,5-tetra(nonyl)-1-octylpiperazine-2,6-dione has a molecular weight of 747.29 g/mol, XLogP of 15.45, 39 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,3,5,5-tetra(nonyl)-1-octylpiperazine-2,6-dione is sourced from PubChem (CID 163625566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).