1-(4,4-dimethylpiperazin-4-ium-1-yl)ethanone iodide

C8H17IN2O — CID 5311072

IUPAC1-(4,4-dimethylpiperazin-4-ium-1-yl)ethanone iodide
SMILESCC(=O)N1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C8H17N2O.HI/c1-8(11)9-4-6-10(2,3)7-5-9;/h4-7H2,1-3H3;1H/q+1;/p-1
InChIKeyVXBLRKDEHGKPAC-UHFFFAOYSA-M
MW284.14 g/mol
LogP-3.07
Rot. Bonds

About 1-(4,4-dimethylpiperazin-4-ium-1-yl)ethanone iodide

1-(4,4-dimethylpiperazin-4-ium-1-yl)ethanone iodide (PubChem CID 5311072) has the molecular formula C8H17IN2O and a molecular weight of 284.14 g/mol. Its IUPAC name is 1-(4,4-dimethylpiperazin-4-ium-1-yl)ethanone iodide.

Molecular Properties

Compound Name1-(4,4-dimethylpiperazin-4-ium-1-yl)ethanone iodide
PubChem CID5311072
Molecular FormulaC8H17IN2O
Molecular Weight284.14 g/mol
Exact Mass284.04
IUPAC Name1-(4,4-dimethylpiperazin-4-ium-1-yl)ethanone iodide
SMILESCC(=O)N1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C8H17N2O.HI/c1-8(11)9-4-6-10(2,3)7-5-9;/h4-7H2,1-3H3;1H/q+1;/p-1
InChIKeyVXBLRKDEHGKPAC-UHFFFAOYSA-M
XLogP-3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 5-3.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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)ethanone iodide?
The IUPAC name of 1-(4,4-dimethylpiperazin-4-ium-1-yl)ethanone iodide (CID 5311072) is 1-(4,4-dimethylpiperazin-4-ium-1-yl)ethanone iodide.
What is the SMILES notation for 1-(4,4-dimethylpiperazin-4-ium-1-yl)ethanone iodide?
The canonical SMILES for 1-(4,4-dimethylpiperazin-4-ium-1-yl)ethanone iodide is CC(=O)N1CC[N+](C)(C)CC1.[I-].
What is the InChIKey of 1-(4,4-dimethylpiperazin-4-ium-1-yl)ethanone iodide?
The InChIKey is VXBLRKDEHGKPAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17N2O.HI/c1-8(11)9-4-6-10(2,3)7-5-9;/h4-7H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(4,4-dimethylpiperazin-4-ium-1-yl)ethanone iodide?
1-(4,4-dimethylpiperazin-4-ium-1-yl)ethanone iodide has a molecular weight of 284.14 g/mol, XLogP of -3.07, 0 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)ethanone iodide is sourced from PubChem (CID 5311072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).