1-(4,4-dimethylpiperazin-4-ium-1-yl)docosan-1-one iodide

C28H57IN2O — CID 24945654

IUPAC1-(4,4-dimethylpiperazin-4-ium-1-yl)docosan-1-one iodide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C28H57N2O.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(31)29-24-26-30(2,3)27-25-29;/h4-27H2,1-3H3;1H/q+1;/p-1
InChIKeyUJSJVXMNWFZYEW-UHFFFAOYSA-M
MW564.68 g/mol
LogP4.73
Rot. Bonds20

About 1-(4,4-dimethylpiperazin-4-ium-1-yl)docosan-1-one iodide

1-(4,4-dimethylpiperazin-4-ium-1-yl)docosan-1-one iodide (PubChem CID 24945654) has the molecular formula C28H57IN2O and a molecular weight of 564.68 g/mol. Its IUPAC name is 1-(4,4-dimethylpiperazin-4-ium-1-yl)docosan-1-one iodide.

Molecular Properties

Compound Name1-(4,4-dimethylpiperazin-4-ium-1-yl)docosan-1-one iodide
PubChem CID24945654
Molecular FormulaC28H57IN2O
Molecular Weight564.68 g/mol
Exact Mass564.35
IUPAC Name1-(4,4-dimethylpiperazin-4-ium-1-yl)docosan-1-one iodide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C28H57N2O.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(31)29-24-26-30(2,3)27-25-29;/h4-27H2,1-3H3;1H/q+1;/p-1
InChIKeyUJSJVXMNWFZYEW-UHFFFAOYSA-M
XLogP4.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-Diethyldodecanamide
CID 18783
N,N-Dibutyldodecanamide
CID 219313
4-Hexadecanoyl-1,1-dimethylpiperazin-1-ium iodide
CID 19981254
1,10-Di(piperidin-1-yl)decane-1,10-dione
CID 226289
1-(4-Ethyl-4-methylpiperazin-4-ium-1-yl)hexadecan-1-one iodide
CID 24944585
1-(4,4-Dimethylpiperazin-4-ium-1-yl)icosan-1-one iodide
CID 24944660
1-(4-Ethyl-4-methylpiperazin-4-ium-1-yl)docosan-1-one iodide
CID 24944735
1-(4,4-Dimethyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one iodide
CID 68601035
1-(4,4-Dimethyl-1,4-diazepan-4-ium-1-yl)octadecan-1-one iodide
CID 68601357
1-(4,4-Dimethyl-1,4-diazepan-4-ium-1-yl)hexadecan-1-one iodide
CID 68603517
Trimethyl-[3-[methyl(tetradecanoyl)amino]propyl]azanium iodide
CID 72196404
1-(Piperidin-1-yl)dodecan-1-one
CID 246811

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpiperazin-4-ium-1-yl)docosan-1-one iodide?
The IUPAC name of 1-(4,4-dimethylpiperazin-4-ium-1-yl)docosan-1-one iodide (CID 24945654) is 1-(4,4-dimethylpiperazin-4-ium-1-yl)docosan-1-one iodide.
What is the SMILES notation for 1-(4,4-dimethylpiperazin-4-ium-1-yl)docosan-1-one iodide?
The canonical SMILES for 1-(4,4-dimethylpiperazin-4-ium-1-yl)docosan-1-one iodide is CCCCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1.[I-].
What is the InChIKey of 1-(4,4-dimethylpiperazin-4-ium-1-yl)docosan-1-one iodide?
The InChIKey is UJSJVXMNWFZYEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H57N2O.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(31)29-24-26-30(2,3)27-25-29;/h4-27H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(4,4-dimethylpiperazin-4-ium-1-yl)docosan-1-one iodide?
1-(4,4-dimethylpiperazin-4-ium-1-yl)docosan-1-one iodide has a molecular weight of 564.68 g/mol, XLogP of 4.73, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpiperazin-4-ium-1-yl)docosan-1-one iodide is sourced from PubChem (CID 24945654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).