[1-(dimethylamino)-2-dimethylsulfonioethylidene]-dimethylazanium

C8H20N2S+2 — CID 12902156

IUPAC[1-(dimethylamino)-2-dimethylsulfonioethylidene]-dimethylazanium
SMILESCN(C)C(C[S+](C)C)=[N+](C)C
InChIInChI=1S/C8H20N2S/c1-9(2)8(10(3)4)7-11(5)6/h7H2,1-6H3/q+2
InChIKeyRFUQLLAMRRLPNN-UHFFFAOYSA-N
MW176.33 g/mol
LogP0.10
Rot. Bonds2

About [1-(dimethylamino)-2-dimethylsulfonioethylidene]-dimethylazanium

[1-(dimethylamino)-2-dimethylsulfonioethylidene]-dimethylazanium (PubChem CID 12902156) has the molecular formula C8H20N2S+2 and a molecular weight of 176.33 g/mol. Its IUPAC name is [1-(dimethylamino)-2-dimethylsulfonioethylidene]-dimethylazanium.

Molecular Properties

Compound Name[1-(dimethylamino)-2-dimethylsulfonioethylidene]-dimethylazanium
PubChem CID12902156
Molecular FormulaC8H20N2S+2
Molecular Weight176.33 g/mol
Exact Mass176.13
IUPAC Name[1-(dimethylamino)-2-dimethylsulfonioethylidene]-dimethylazanium
SMILESCN(C)C(C[S+](C)C)=[N+](C)C
InChIInChI=1S/C8H20N2S/c1-9(2)8(10(3)4)7-11(5)6/h7H2,1-6H3/q+2
InChIKeyRFUQLLAMRRLPNN-UHFFFAOYSA-N
XLogP0.10
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.33
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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'}

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Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-2-dimethylsulfonioethylidene]-dimethylazanium?
The IUPAC name of [1-(dimethylamino)-2-dimethylsulfonioethylidene]-dimethylazanium (CID 12902156) is [1-(dimethylamino)-2-dimethylsulfonioethylidene]-dimethylazanium.
What is the SMILES notation for [1-(dimethylamino)-2-dimethylsulfonioethylidene]-dimethylazanium?
The canonical SMILES for [1-(dimethylamino)-2-dimethylsulfonioethylidene]-dimethylazanium is CN(C)C(C[S+](C)C)=[N+](C)C.
What is the InChIKey of [1-(dimethylamino)-2-dimethylsulfonioethylidene]-dimethylazanium?
The InChIKey is RFUQLLAMRRLPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2S/c1-9(2)8(10(3)4)7-11(5)6/h7H2,1-6H3/q+2.
What are the key properties of [1-(dimethylamino)-2-dimethylsulfonioethylidene]-dimethylazanium?
[1-(dimethylamino)-2-dimethylsulfonioethylidene]-dimethylazanium has a molecular weight of 176.33 g/mol, XLogP of 0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-2-dimethylsulfonioethylidene]-dimethylazanium is sourced from PubChem (CID 12902156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).