1-(4-butylpiperazin-1-yl)hexadecan-2-ol

C24H50N2O — CID 57390599

IUPAC1-(4-butylpiperazin-1-yl)hexadecan-2-ol
SMILESCCCCCCCCCCCCCCC(O)CN1CCN(CCCC)CC1
InChIInChI=1S/C24H50N2O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-24(27)23-26-21-19-25(20-22-26)18-6-4-2/h24,27H,3-23H2,1-2H3
InChIKeyWQYBROUCJJGFSS-UHFFFAOYSA-N
MW382.68 g/mol
LogP5.86
Rot. Bonds18

About 1-(4-butylpiperazin-1-yl)hexadecan-2-ol

1-(4-butylpiperazin-1-yl)hexadecan-2-ol (PubChem CID 57390599) has the molecular formula C24H50N2O and a molecular weight of 382.68 g/mol. Its IUPAC name is 1-(4-butylpiperazin-1-yl)hexadecan-2-ol.

Molecular Properties

Compound Name1-(4-butylpiperazin-1-yl)hexadecan-2-ol
PubChem CID57390599
Molecular FormulaC24H50N2O
Molecular Weight382.68 g/mol
Exact Mass382.39
IUPAC Name1-(4-butylpiperazin-1-yl)hexadecan-2-ol
SMILESCCCCCCCCCCCCCCC(O)CN1CCN(CCCC)CC1
InChIInChI=1S/C24H50N2O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-24(27)23-26-21-19-25(20-22-26)18-6-4-2/h24,27H,3-23H2,1-2H3
InChIKeyWQYBROUCJJGFSS-UHFFFAOYSA-N
XLogP5.86
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.68
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Hydroxycetyl hydroxyethyl dimonium chloride
CID 3020019
Hexadecanaminium,N-bis(2-hydroxyethyl)-N-methyl-, chloride
CID 386355
Piperazine derivative, 5
CID 71463391
Piperazine derivative, 6
CID 71463392
Piperazine derivative, 7
CID 71463393
2-Hydroxyethyl-(2-hydroxyheptadecyl)-dimethylazanium iodide
CID 45281167
1-(4-Methylpiperazin-1-yl)hexadecan-2-ol
CID 56835127
1-(Diethylamino)hexadecan-2-ol
CID 57390598
Piperazine derivative, 4
CID 71463390
1-Morpholin-4-ylhexadecan-2-ol
CID 57398466
2-Hexadecanol, 1-[bis(2-hydroxyethyl)amino]-
CID 89236
(2R)-1-[(2S)-1-methylpiperidin-2-yl]nonadecan-2-ol
CID 162651773

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylpiperazin-1-yl)hexadecan-2-ol?
The IUPAC name of 1-(4-butylpiperazin-1-yl)hexadecan-2-ol (CID 57390599) is 1-(4-butylpiperazin-1-yl)hexadecan-2-ol.
What is the SMILES notation for 1-(4-butylpiperazin-1-yl)hexadecan-2-ol?
The canonical SMILES for 1-(4-butylpiperazin-1-yl)hexadecan-2-ol is CCCCCCCCCCCCCCC(O)CN1CCN(CCCC)CC1.
What is the InChIKey of 1-(4-butylpiperazin-1-yl)hexadecan-2-ol?
The InChIKey is WQYBROUCJJGFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N2O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-24(27)23-26-21-19-25(20-22-26)18-6-4-2/h24,27H,3-23H2,1-2H3.
What are the key properties of 1-(4-butylpiperazin-1-yl)hexadecan-2-ol?
1-(4-butylpiperazin-1-yl)hexadecan-2-ol has a molecular weight of 382.68 g/mol, XLogP of 5.86, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylpiperazin-1-yl)hexadecan-2-ol is sourced from PubChem (CID 57390599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).