[dimethylamino(octylsulfanyl)methylidene]-dimethylazanium iodide

C13H29IN2S — CID 87470461

IUPAC[dimethylamino(octylsulfanyl)methylidene]-dimethylazanium iodide
SMILESCCCCCCCCSC(N(C)C)=[N+](C)C.[I-]
InChIInChI=1S/C13H29N2S.HI/c1-6-7-8-9-10-11-12-16-13(14(2)3)15(4)5;/h6-12H2,1-5H3;1H/q+1;/p-1
InChIKeyZQXFYDJPXWDUTC-UHFFFAOYSA-M
MW372.36 g/mol
LogP0.27
Rot. Bonds7

About [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium iodide

[dimethylamino(octylsulfanyl)methylidene]-dimethylazanium iodide (PubChem CID 87470461) has the molecular formula C13H29IN2S and a molecular weight of 372.36 g/mol. Its IUPAC name is [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium iodide.

Molecular Properties

Compound Name[dimethylamino(octylsulfanyl)methylidene]-dimethylazanium iodide
PubChem CID87470461
Molecular FormulaC13H29IN2S
Molecular Weight372.36 g/mol
Exact Mass372.11
IUPAC Name[dimethylamino(octylsulfanyl)methylidene]-dimethylazanium iodide
SMILESCCCCCCCCSC(N(C)C)=[N+](C)C.[I-]
InChIInChI=1S/C13H29N2S.HI/c1-6-7-8-9-10-11-12-16-13(14(2)3)15(4)5;/h6-12H2,1-5H3;1H/q+1;/p-1
InChIKeyZQXFYDJPXWDUTC-UHFFFAOYSA-M
XLogP0.27
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium iodide 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 [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium iodide?
The IUPAC name of [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium iodide (CID 87470461) is [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium iodide.
What is the SMILES notation for [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium iodide?
The canonical SMILES for [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium iodide is CCCCCCCCSC(N(C)C)=[N+](C)C.[I-].
What is the InChIKey of [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium iodide?
The InChIKey is ZQXFYDJPXWDUTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H29N2S.HI/c1-6-7-8-9-10-11-12-16-13(14(2)3)15(4)5;/h6-12H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium iodide?
[dimethylamino(octylsulfanyl)methylidene]-dimethylazanium iodide has a molecular weight of 372.36 g/mol, XLogP of 0.27, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium iodide is sourced from PubChem (CID 87470461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).