[dioxido-oxo-(triethylazaniumyl)-λ6-sulfanyl]-triethylazanium

C12H30N2O3S — CID 87933781

IUPAC[dioxido-oxo-(triethylazaniumyl)-λ6-sulfanyl]-triethylazanium
SMILESCC[N+](CC)(CC)S(=O)([O-])([O-])[N+](CC)(CC)CC
InChIInChI=1S/C12H30N2O3S/c1-7-13(8-2,9-3)18(15,16,17)14(10-4,11-5)12-6/h7-12H2,1-6H3
InChIKeyJIVMJLNZBNIIKP-UHFFFAOYSA-N
MW282.45 g/mol
LogP1.65
Rot. Bonds8

About [dioxido-oxo-(triethylazaniumyl)-λ6-sulfanyl]-triethylazanium

[dioxido-oxo-(triethylazaniumyl)-λ6-sulfanyl]-triethylazanium (PubChem CID 87933781) has the molecular formula C12H30N2O3S and a molecular weight of 282.45 g/mol. Its IUPAC name is [dioxido-oxo-(triethylazaniumyl)-λ6-sulfanyl]-triethylazanium.

Molecular Properties

Compound Name[dioxido-oxo-(triethylazaniumyl)-λ6-sulfanyl]-triethylazanium
PubChem CID87933781
Molecular FormulaC12H30N2O3S
Molecular Weight282.45 g/mol
Exact Mass282.20
IUPAC Name[dioxido-oxo-(triethylazaniumyl)-λ6-sulfanyl]-triethylazanium
SMILESCC[N+](CC)(CC)S(=O)([O-])([O-])[N+](CC)(CC)CC
InChIInChI=1S/C12H30N2O3S/c1-7-13(8-2,9-3)18(15,16,17)14(10-4,11-5)12-6/h7-12H2,1-6H3
InChIKeyJIVMJLNZBNIIKP-UHFFFAOYSA-N
XLogP1.65
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [dioxido-oxo-(triethylazaniumyl)-λ6-sulfanyl]-triethylazanium?
The IUPAC name of [dioxido-oxo-(triethylazaniumyl)-λ6-sulfanyl]-triethylazanium (CID 87933781) is [dioxido-oxo-(triethylazaniumyl)-λ6-sulfanyl]-triethylazanium.
What is the SMILES notation for [dioxido-oxo-(triethylazaniumyl)-λ6-sulfanyl]-triethylazanium?
The canonical SMILES for [dioxido-oxo-(triethylazaniumyl)-λ6-sulfanyl]-triethylazanium is CC[N+](CC)(CC)S(=O)([O-])([O-])[N+](CC)(CC)CC.
What is the InChIKey of [dioxido-oxo-(triethylazaniumyl)-λ6-sulfanyl]-triethylazanium?
The InChIKey is JIVMJLNZBNIIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H30N2O3S/c1-7-13(8-2,9-3)18(15,16,17)14(10-4,11-5)12-6/h7-12H2,1-6H3.
What are the key properties of [dioxido-oxo-(triethylazaniumyl)-λ6-sulfanyl]-triethylazanium?
[dioxido-oxo-(triethylazaniumyl)-λ6-sulfanyl]-triethylazanium has a molecular weight of 282.45 g/mol, XLogP of 1.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dioxido-oxo-(triethylazaniumyl)-λ6-sulfanyl]-triethylazanium is sourced from PubChem (CID 87933781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).