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

C26H53IN2O — CID 24944660

IUPAC1-(4,4-dimethylpiperazin-4-ium-1-yl)icosan-1-one iodide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C26H53N2O.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(29)27-22-24-28(2,3)25-23-27;/h4-25H2,1-3H3;1H/q+1;/p-1
InChIKeyRSQQNWFNDKBVFS-UHFFFAOYSA-M
MW536.63 g/mol
LogP3.95
Rot. Bonds18

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

1-(4,4-dimethylpiperazin-4-ium-1-yl)icosan-1-one iodide (PubChem CID 24944660) has the molecular formula C26H53IN2O and a molecular weight of 536.63 g/mol. Its IUPAC name is 1-(4,4-dimethylpiperazin-4-ium-1-yl)icosan-1-one iodide.

Molecular Properties

Compound Name1-(4,4-dimethylpiperazin-4-ium-1-yl)icosan-1-one iodide
PubChem CID24944660
Molecular FormulaC26H53IN2O
Molecular Weight536.63 g/mol
Exact Mass536.32
IUPAC Name1-(4,4-dimethylpiperazin-4-ium-1-yl)icosan-1-one iodide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C26H53N2O.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(29)27-22-24-28(2,3)25-23-27;/h4-25H2,1-3H3;1H/q+1;/p-1
InChIKeyRSQQNWFNDKBVFS-UHFFFAOYSA-M
XLogP3.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpiperazin-4-ium-1-yl)icosan-1-one iodide?
The IUPAC name of 1-(4,4-dimethylpiperazin-4-ium-1-yl)icosan-1-one iodide (CID 24944660) is 1-(4,4-dimethylpiperazin-4-ium-1-yl)icosan-1-one iodide.
What is the SMILES notation for 1-(4,4-dimethylpiperazin-4-ium-1-yl)icosan-1-one iodide?
The canonical SMILES for 1-(4,4-dimethylpiperazin-4-ium-1-yl)icosan-1-one iodide is CCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1.[I-].
What is the InChIKey of 1-(4,4-dimethylpiperazin-4-ium-1-yl)icosan-1-one iodide?
The InChIKey is RSQQNWFNDKBVFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H53N2O.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(29)27-22-24-28(2,3)25-23-27;/h4-25H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(4,4-dimethylpiperazin-4-ium-1-yl)icosan-1-one iodide?
1-(4,4-dimethylpiperazin-4-ium-1-yl)icosan-1-one iodide has a molecular weight of 536.63 g/mol, XLogP of 3.95, 18 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)icosan-1-one iodide is sourced from PubChem (CID 24944660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).