[12-(dimethylazaniumyl)-2,11-dioxododecyl]-dimethylazanium diiodide

C16H34I2N2O2 — CID 135121797

IUPAC[12-(dimethylazaniumyl)-2,11-dioxododecyl]-dimethylazanium diiodide
SMILESC[NH+](C)CC(=O)CCCCCCCCC(=O)C[NH+](C)C.[I-].[I-]
InChIInChI=1S/C16H32N2O2.2HI/c1-17(2)13-15(19)11-9-7-5-6-8-10-12-16(20)14-18(3)4;;/h5-14H2,1-4H3;2*1H
InChIKeyJLWGKJIFXWQNBZ-UHFFFAOYSA-N
MW540.27 g/mol
LogP-6.46
Rot. Bonds13

About [12-(dimethylazaniumyl)-2,11-dioxododecyl]-dimethylazanium diiodide

[12-(dimethylazaniumyl)-2,11-dioxododecyl]-dimethylazanium diiodide (PubChem CID 135121797) has the molecular formula C16H34I2N2O2 and a molecular weight of 540.27 g/mol. Its IUPAC name is [12-(dimethylazaniumyl)-2,11-dioxododecyl]-dimethylazanium diiodide.

Molecular Properties

Compound Name[12-(dimethylazaniumyl)-2,11-dioxododecyl]-dimethylazanium diiodide
PubChem CID135121797
Molecular FormulaC16H34I2N2O2
Molecular Weight540.27 g/mol
Exact Mass540.07
IUPAC Name[12-(dimethylazaniumyl)-2,11-dioxododecyl]-dimethylazanium diiodide
SMILESC[NH+](C)CC(=O)CCCCCCCCC(=O)C[NH+](C)C.[I-].[I-]
InChIInChI=1S/C16H32N2O2.2HI/c1-17(2)13-15(19)11-9-7-5-6-8-10-12-16(20)14-18(3)4;;/h5-14H2,1-4H3;2*1H
InChIKeyJLWGKJIFXWQNBZ-UHFFFAOYSA-N
XLogP-6.46
TPSA43.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.27
LogP ≤ 5-6.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [12-(dimethylazaniumyl)-2,11-dioxododecyl]-dimethylazanium diiodide?
The IUPAC name of [12-(dimethylazaniumyl)-2,11-dioxododecyl]-dimethylazanium diiodide (CID 135121797) is [12-(dimethylazaniumyl)-2,11-dioxododecyl]-dimethylazanium diiodide.
What is the SMILES notation for [12-(dimethylazaniumyl)-2,11-dioxododecyl]-dimethylazanium diiodide?
The canonical SMILES for [12-(dimethylazaniumyl)-2,11-dioxododecyl]-dimethylazanium diiodide is C[NH+](C)CC(=O)CCCCCCCCC(=O)C[NH+](C)C.[I-].[I-].
What is the InChIKey of [12-(dimethylazaniumyl)-2,11-dioxododecyl]-dimethylazanium diiodide?
The InChIKey is JLWGKJIFXWQNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2.2HI/c1-17(2)13-15(19)11-9-7-5-6-8-10-12-16(20)14-18(3)4;;/h5-14H2,1-4H3;2*1H.
What are the key properties of [12-(dimethylazaniumyl)-2,11-dioxododecyl]-dimethylazanium diiodide?
[12-(dimethylazaniumyl)-2,11-dioxododecyl]-dimethylazanium diiodide has a molecular weight of 540.27 g/mol, XLogP of -6.46, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [12-(dimethylazaniumyl)-2,11-dioxododecyl]-dimethylazanium diiodide is sourced from PubChem (CID 135121797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).