[dimethylamino(octylsulfanyl)methylidene]-dimethylazanium

C13H29N2S+ — CID 87470462

IUPAC[dimethylamino(octylsulfanyl)methylidene]-dimethylazanium
SMILESCCCCCCCCSC(N(C)C)=[N+](C)C
InChIInChI=1S/C13H29N2S/c1-6-7-8-9-10-11-12-16-13(14(2)3)15(4)5/h6-12H2,1-5H3/q+1
InChIKeyUUAORCQPOZGCDY-UHFFFAOYSA-N
MW245.46 g/mol
LogP3.27
Rot. Bonds7

About [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium

[dimethylamino(octylsulfanyl)methylidene]-dimethylazanium (PubChem CID 87470462) has the molecular formula C13H29N2S+ and a molecular weight of 245.46 g/mol. Its IUPAC name is [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium.

Molecular Properties

Compound Name[dimethylamino(octylsulfanyl)methylidene]-dimethylazanium
PubChem CID87470462
Molecular FormulaC13H29N2S+
Molecular Weight245.46 g/mol
Exact Mass245.20
IUPAC Name[dimethylamino(octylsulfanyl)methylidene]-dimethylazanium
SMILESCCCCCCCCSC(N(C)C)=[N+](C)C
InChIInChI=1S/C13H29N2S/c1-6-7-8-9-10-11-12-16-13(14(2)3)15(4)5/h6-12H2,1-5H3/q+1
InChIKeyUUAORCQPOZGCDY-UHFFFAOYSA-N
XLogP3.27
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.46
LogP ≤ 53.27
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium 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?
The IUPAC name of [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium (CID 87470462) is [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium.
What is the SMILES notation for [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium?
The canonical SMILES for [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium is CCCCCCCCSC(N(C)C)=[N+](C)C.
What is the InChIKey of [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium?
The InChIKey is UUAORCQPOZGCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N2S/c1-6-7-8-9-10-11-12-16-13(14(2)3)15(4)5/h6-12H2,1-5H3/q+1.
What are the key properties of [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium?
[dimethylamino(octylsulfanyl)methylidene]-dimethylazanium has a molecular weight of 245.46 g/mol, XLogP of 3.27, 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 is sourced from PubChem (CID 87470462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).