1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one

C40H78N2O2 — CID 550164

IUPAC1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)CCCCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C40H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)41-35-37-42(38-36-41)40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3
InChIKeySBZUEZTWHOASHE-UHFFFAOYSA-N
MW619.08 g/mol
LogP12.18
Rot. Bonds32

About 1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one

1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one (PubChem CID 550164) has the molecular formula C40H78N2O2 and a molecular weight of 619.08 g/mol. Its IUPAC name is 1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one.

Molecular Properties

Compound Name1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
PubChem CID550164
Molecular FormulaC40H78N2O2
Molecular Weight619.08 g/mol
Exact Mass618.61
IUPAC Name1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)CCCCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C40H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)41-35-37-42(38-36-41)40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3
InChIKeySBZUEZTWHOASHE-UHFFFAOYSA-N
XLogP12.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.08
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-propanoylpiperazin-1-yl)tetradecan-1-one
CID 10338117
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
1-(4-methylpiperazin-1-yl)heptadecan-1-one
CID 10043612
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333
1-(4-ethylpiperazin-1-yl)tetradecan-1-one
CID 10358918
1-(4-methylpiperazin-1-yl)hexan-1-one
CID 3470875
1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403
ethane;1-(4-ethylpiperazin-1-yl)heptan-1-one
CID 145404569
1-piperazin-1-ylpentadecan-1-one
CID 126705881
1-thiomorpholin-4-ylhexadecan-1-one
CID 54266223
2-(4-heptanoylpiperazin-1-yl)acetic acid
CID 43521357

Frequently Asked Questions

What is the IUPAC name of 1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one?
The IUPAC name of 1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one (CID 550164) is 1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one.
What is the SMILES notation for 1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one?
The canonical SMILES for 1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)CCCCCCCCCCCCCCCCC)CC1.
What is the InChIKey of 1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one?
The InChIKey is SBZUEZTWHOASHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)41-35-37-42(38-36-41)40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3.
What are the key properties of 1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one?
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one has a molecular weight of 619.08 g/mol, XLogP of 12.18, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one is sourced from PubChem (CID 550164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).