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

C18H37IN2O — CID 53328132

IUPAC1-(4,4-dimethylpiperazin-4-ium-1-yl)dodecan-1-one iodide
SMILESCCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C18H37N2O.HI/c1-4-5-6-7-8-9-10-11-12-13-18(21)19-14-16-20(2,3)17-15-19;/h4-17H2,1-3H3;1H/q+1;/p-1
InChIKeyILKQUSYZFOAEOD-UHFFFAOYSA-M
MW424.41 g/mol
LogP0.83
Rot. Bonds10

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

1-(4,4-dimethylpiperazin-4-ium-1-yl)dodecan-1-one iodide (PubChem CID 53328132) has the molecular formula C18H37IN2O and a molecular weight of 424.41 g/mol. Its IUPAC name is 1-(4,4-dimethylpiperazin-4-ium-1-yl)dodecan-1-one iodide.

Molecular Properties

Compound Name1-(4,4-dimethylpiperazin-4-ium-1-yl)dodecan-1-one iodide
PubChem CID53328132
Molecular FormulaC18H37IN2O
Molecular Weight424.41 g/mol
Exact Mass424.20
IUPAC Name1-(4,4-dimethylpiperazin-4-ium-1-yl)dodecan-1-one iodide
SMILESCCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C18H37N2O.HI/c1-4-5-6-7-8-9-10-11-12-13-18(21)19-14-16-20(2,3)17-15-19;/h4-17H2,1-3H3;1H/q+1;/p-1
InChIKeyILKQUSYZFOAEOD-UHFFFAOYSA-M
XLogP0.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 50.83
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)dodecan-1-one iodide?
The IUPAC name of 1-(4,4-dimethylpiperazin-4-ium-1-yl)dodecan-1-one iodide (CID 53328132) is 1-(4,4-dimethylpiperazin-4-ium-1-yl)dodecan-1-one iodide.
What is the SMILES notation for 1-(4,4-dimethylpiperazin-4-ium-1-yl)dodecan-1-one iodide?
The canonical SMILES for 1-(4,4-dimethylpiperazin-4-ium-1-yl)dodecan-1-one iodide is CCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1.[I-].
What is the InChIKey of 1-(4,4-dimethylpiperazin-4-ium-1-yl)dodecan-1-one iodide?
The InChIKey is ILKQUSYZFOAEOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H37N2O.HI/c1-4-5-6-7-8-9-10-11-12-13-18(21)19-14-16-20(2,3)17-15-19;/h4-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(4,4-dimethylpiperazin-4-ium-1-yl)dodecan-1-one iodide?
1-(4,4-dimethylpiperazin-4-ium-1-yl)dodecan-1-one iodide has a molecular weight of 424.41 g/mol, XLogP of 0.83, 10 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)dodecan-1-one iodide is sourced from PubChem (CID 53328132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).