3-[iodo(dimethyl)-λ4-sulfanyl]propyl-trimethylazanium iodide

C8H21I2NS — CID 134994476

IUPAC3-[iodo(dimethyl)-λ4-sulfanyl]propyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCCS(C)(C)I.[I-]
InChIInChI=1S/C8H21INS.HI/c1-10(2,3)7-6-8-11(4,5)9;/h6-8H2,1-5H3;1H/q+1;/p-1
InChIKeyAXZSNUBCWAIKHQ-UHFFFAOYSA-M
MW417.14 g/mol
LogP-0.50
Rot. Bonds4

About 3-[iodo(dimethyl)-λ4-sulfanyl]propyl-trimethylazanium iodide

3-[iodo(dimethyl)-λ4-sulfanyl]propyl-trimethylazanium iodide (PubChem CID 134994476) has the molecular formula C8H21I2NS and a molecular weight of 417.14 g/mol. Its IUPAC name is 3-[iodo(dimethyl)-λ4-sulfanyl]propyl-trimethylazanium iodide.

Molecular Properties

Compound Name3-[iodo(dimethyl)-λ4-sulfanyl]propyl-trimethylazanium iodide
PubChem CID134994476
Molecular FormulaC8H21I2NS
Molecular Weight417.14 g/mol
Exact Mass416.95
IUPAC Name3-[iodo(dimethyl)-λ4-sulfanyl]propyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCCS(C)(C)I.[I-]
InChIInChI=1S/C8H21INS.HI/c1-10(2,3)7-6-8-11(4,5)9;/h6-8H2,1-5H3;1H/q+1;/p-1
InChIKeyAXZSNUBCWAIKHQ-UHFFFAOYSA-M
XLogP-0.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.14
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[iodo(dimethyl)-λ4-sulfanyl]propyl-trimethylazanium iodide?
The IUPAC name of 3-[iodo(dimethyl)-λ4-sulfanyl]propyl-trimethylazanium iodide (CID 134994476) is 3-[iodo(dimethyl)-λ4-sulfanyl]propyl-trimethylazanium iodide.
What is the SMILES notation for 3-[iodo(dimethyl)-λ4-sulfanyl]propyl-trimethylazanium iodide?
The canonical SMILES for 3-[iodo(dimethyl)-λ4-sulfanyl]propyl-trimethylazanium iodide is C[N+](C)(C)CCCS(C)(C)I.[I-].
What is the InChIKey of 3-[iodo(dimethyl)-λ4-sulfanyl]propyl-trimethylazanium iodide?
The InChIKey is AXZSNUBCWAIKHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H21INS.HI/c1-10(2,3)7-6-8-11(4,5)9;/h6-8H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 3-[iodo(dimethyl)-λ4-sulfanyl]propyl-trimethylazanium iodide?
3-[iodo(dimethyl)-λ4-sulfanyl]propyl-trimethylazanium iodide has a molecular weight of 417.14 g/mol, XLogP of -0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[iodo(dimethyl)-λ4-sulfanyl]propyl-trimethylazanium iodide is sourced from PubChem (CID 134994476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).