triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium triiodide

C30H67I3N2S — CID 135121818

IUPACtriethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium triiodide
SMILESCC[S+](CCCCCCCC[N+](CC)(CC)CC)CCCCCCCC[N+](CC)(CC)CC.[I-].[I-].[I-]
InChIInChI=1S/C30H67N2S.3HI/c1-8-31(9-2,10-3)27-23-19-15-17-21-25-29-33(14-7)30-26-22-18-16-20-24-28-32(11-4,12-5)13-6;;;/h8-30H2,1-7H3;3*1H/q+3;;;/p-3
InChIKeyJYTPPJGBKCAOET-UHFFFAOYSA-K
MW868.66 g/mol
LogP-0.93
Rot. Bonds25

About triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium triiodide

triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium triiodide (PubChem CID 135121818) has the molecular formula C30H67I3N2S and a molecular weight of 868.66 g/mol. Its IUPAC name is triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium triiodide.

Molecular Properties

Compound Nametriethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium triiodide
PubChem CID135121818
Molecular FormulaC30H67I3N2S
Molecular Weight868.66 g/mol
Exact Mass868.22
IUPAC Nametriethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium triiodide
SMILESCC[S+](CCCCCCCC[N+](CC)(CC)CC)CCCCCCCC[N+](CC)(CC)CC.[I-].[I-].[I-]
InChIInChI=1S/C30H67N2S.3HI/c1-8-31(9-2,10-3)27-23-19-15-17-21-25-29-33(14-7)30-26-22-18-16-20-24-28-32(11-4,12-5)13-6;;;/h8-30H2,1-7H3;3*1H/q+3;;;/p-3
InChIKeyJYTPPJGBKCAOET-UHFFFAOYSA-K
XLogP-0.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500868.66
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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 triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium triiodide?
The IUPAC name of triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium triiodide (CID 135121818) is triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium triiodide.
What is the SMILES notation for triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium triiodide?
The canonical SMILES for triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium triiodide is CC[S+](CCCCCCCC[N+](CC)(CC)CC)CCCCCCCC[N+](CC)(CC)CC.[I-].[I-].[I-].
What is the InChIKey of triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium triiodide?
The InChIKey is JYTPPJGBKCAOET-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H67N2S.3HI/c1-8-31(9-2,10-3)27-23-19-15-17-21-25-29-33(14-7)30-26-22-18-16-20-24-28-32(11-4,12-5)13-6;;;/h8-30H2,1-7H3;3*1H/q+3;;;/p-3.
What are the key properties of triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium triiodide?
triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium triiodide has a molecular weight of 868.66 g/mol, XLogP of -0.93, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium triiodide is sourced from PubChem (CID 135121818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).