[butylsulfanyl(dimethylamino)methylidene]-dimethylazanium iodide

C9H21IN2S — CID 87471049

IUPAC[butylsulfanyl(dimethylamino)methylidene]-dimethylazanium iodide
SMILESCCCCSC(N(C)C)=[N+](C)C.[I-]
InChIInChI=1S/C9H21N2S.HI/c1-6-7-8-12-9(10(2)3)11(4)5;/h6-8H2,1-5H3;1H/q+1;/p-1
InChIKeyPBVDUFWVGOEFPF-UHFFFAOYSA-M
MW316.25 g/mol
LogP-1.29
Rot. Bonds3

About [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium iodide

[butylsulfanyl(dimethylamino)methylidene]-dimethylazanium iodide (PubChem CID 87471049) has the molecular formula C9H21IN2S and a molecular weight of 316.25 g/mol. Its IUPAC name is [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium iodide.

Molecular Properties

Compound Name[butylsulfanyl(dimethylamino)methylidene]-dimethylazanium iodide
PubChem CID87471049
Molecular FormulaC9H21IN2S
Molecular Weight316.25 g/mol
Exact Mass316.05
IUPAC Name[butylsulfanyl(dimethylamino)methylidene]-dimethylazanium iodide
SMILESCCCCSC(N(C)C)=[N+](C)C.[I-]
InChIInChI=1S/C9H21N2S.HI/c1-6-7-8-12-9(10(2)3)11(4)5;/h6-8H2,1-5H3;1H/q+1;/p-1
InChIKeyPBVDUFWVGOEFPF-UHFFFAOYSA-M
XLogP-1.29
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 5-1.29
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'}

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Frequently Asked Questions

What is the IUPAC name of [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium iodide?
The IUPAC name of [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium iodide (CID 87471049) is [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium iodide.
What is the SMILES notation for [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium iodide?
The canonical SMILES for [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium iodide is CCCCSC(N(C)C)=[N+](C)C.[I-].
What is the InChIKey of [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium iodide?
The InChIKey is PBVDUFWVGOEFPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21N2S.HI/c1-6-7-8-12-9(10(2)3)11(4)5;/h6-8H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium iodide?
[butylsulfanyl(dimethylamino)methylidene]-dimethylazanium iodide has a molecular weight of 316.25 g/mol, XLogP of -1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium iodide is sourced from PubChem (CID 87471049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).