1-[4-ethyl-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide

C31H54BrFN2O — CID 24944909

IUPAC1-[4-ethyl-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](CC)(Cc2ccc(F)cc2)CC1.[Br-]
InChIInChI=1S/C31H54FN2O.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(35)33-24-26-34(4-2,27-25-33)28-29-20-22-30(32)23-21-29;/h20-23H,3-19,24-28H2,1-2H3;1H/q+1;/p-1
InChIKeyNTUGITVKFJWCEU-UHFFFAOYSA-M
MW569.69 g/mol
LogP5.27
Rot. Bonds19

About 1-[4-ethyl-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide

1-[4-ethyl-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide (PubChem CID 24944909) has the molecular formula C31H54BrFN2O and a molecular weight of 569.69 g/mol. Its IUPAC name is 1-[4-ethyl-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide.

Molecular Properties

Compound Name1-[4-ethyl-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide
PubChem CID24944909
Molecular FormulaC31H54BrFN2O
Molecular Weight569.69 g/mol
Exact Mass568.34
IUPAC Name1-[4-ethyl-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](CC)(Cc2ccc(F)cc2)CC1.[Br-]
InChIInChI=1S/C31H54FN2O.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(35)33-24-26-34(4-2,27-25-33)28-29-20-22-30(32)23-21-29;/h20-23H,3-19,24-28H2,1-2H3;1H/q+1;/p-1
InChIKeyNTUGITVKFJWCEU-UHFFFAOYSA-M
XLogP5.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-fluorobenzoyl)piperazin-1-yl]nonan-1-one
CID 78848555
1-[4-(4-fluorophenyl)piperazin-1-yl]octan-1-one
CID 4161880
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051
1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one
CID 24944663
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797192
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]pentan-1-one
CID 110290585
1-[4-[(4-methoxyphenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]dodecan-1-one
CID 87512792
1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide
CID 24945734
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
N-[(4-fluorophenyl)methyl]-N-[2-(4-heptanoylpiperazin-1-yl)ethyl]pentanamide
CID 42709634
1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]propan-1-one
CID 59362013

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide?
The IUPAC name of 1-[4-ethyl-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide (CID 24944909) is 1-[4-ethyl-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide.
What is the SMILES notation for 1-[4-ethyl-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide?
The canonical SMILES for 1-[4-ethyl-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide is CCCCCCCCCCCCCCCCCC(=O)N1CC[N+](CC)(Cc2ccc(F)cc2)CC1.[Br-].
What is the InChIKey of 1-[4-ethyl-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide?
The InChIKey is NTUGITVKFJWCEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H54FN2O.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(35)33-24-26-34(4-2,27-25-33)28-29-20-22-30(32)23-21-29;/h20-23H,3-19,24-28H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-[4-ethyl-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide?
1-[4-ethyl-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide has a molecular weight of 569.69 g/mol, XLogP of 5.27, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide is sourced from PubChem (CID 24944909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).