trimethyl-[4-(trimethylazaniumyl)phenyl]azanium diiodide

C12H22I2N2 — CID 21465

IUPACtrimethyl-[4-(trimethylazaniumyl)phenyl]azanium diiodide
SMILESC[N+](C)(C)c1ccc([N+](C)(C)C)cc1.[I-].[I-]
InChIInChI=1S/C12H22N2.2HI/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;;/h7-10H,1-6H3;2*1H/q+2;;/p-2
InChIKeySXEJUWIDHIUSSV-UHFFFAOYSA-L
MW448.13 g/mol
LogP-3.91
Rot. Bonds2

About trimethyl-[4-(trimethylazaniumyl)phenyl]azanium diiodide

trimethyl-[4-(trimethylazaniumyl)phenyl]azanium diiodide (PubChem CID 21465) has the molecular formula C12H22I2N2 and a molecular weight of 448.13 g/mol. Its IUPAC name is trimethyl-[4-(trimethylazaniumyl)phenyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[4-(trimethylazaniumyl)phenyl]azanium diiodide
PubChem CID21465
Molecular FormulaC12H22I2N2
Molecular Weight448.13 g/mol
Exact Mass447.99
IUPAC Nametrimethyl-[4-(trimethylazaniumyl)phenyl]azanium diiodide
SMILESC[N+](C)(C)c1ccc([N+](C)(C)C)cc1.[I-].[I-]
InChIInChI=1S/C12H22N2.2HI/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;;/h7-10H,1-6H3;2*1H/q+2;;/p-2
InChIKeySXEJUWIDHIUSSV-UHFFFAOYSA-L
XLogP-3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.13
LogP ≤ 5-3.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[4-(trimethylazaniumyl)phenyl]azanium diiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-(trimethylazaniumyl)phenyl]azanium diiodide?
The IUPAC name of trimethyl-[4-(trimethylazaniumyl)phenyl]azanium diiodide (CID 21465) is trimethyl-[4-(trimethylazaniumyl)phenyl]azanium diiodide.
What is the SMILES notation for trimethyl-[4-(trimethylazaniumyl)phenyl]azanium diiodide?
The canonical SMILES for trimethyl-[4-(trimethylazaniumyl)phenyl]azanium diiodide is C[N+](C)(C)c1ccc([N+](C)(C)C)cc1.[I-].[I-].
What is the InChIKey of trimethyl-[4-(trimethylazaniumyl)phenyl]azanium diiodide?
The InChIKey is SXEJUWIDHIUSSV-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H22N2.2HI/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;;/h7-10H,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[4-(trimethylazaniumyl)phenyl]azanium diiodide?
trimethyl-[4-(trimethylazaniumyl)phenyl]azanium diiodide has a molecular weight of 448.13 g/mol, XLogP of -3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-(trimethylazaniumyl)phenyl]azanium diiodide is sourced from PubChem (CID 21465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).