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

C30H67N2S+3 — CID 135121819

IUPACtriethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium
SMILESCC[S+](CCCCCCCC[N+](CC)(CC)CC)CCCCCCCC[N+](CC)(CC)CC
InChIInChI=1S/C30H67N2S/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/q+3
InChIKeyUCXSCDAJIKNGPO-UHFFFAOYSA-N
MW487.95 g/mol
LogP8.06
Rot. Bonds25

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

triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium (PubChem CID 135121819) has the molecular formula C30H67N2S+3 and a molecular weight of 487.95 g/mol. Its IUPAC name is triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium.

Molecular Properties

Compound Nametriethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium
PubChem CID135121819
Molecular FormulaC30H67N2S+3
Molecular Weight487.95 g/mol
Exact Mass487.50
IUPAC Nametriethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium
SMILESCC[S+](CCCCCCCC[N+](CC)(CC)CC)CCCCCCCC[N+](CC)(CC)CC
InChIInChI=1S/C30H67N2S/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/q+3
InChIKeyUCXSCDAJIKNGPO-UHFFFAOYSA-N
XLogP8.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.95
LogP ≤ 58.06
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': '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?
The IUPAC name of triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium (CID 135121819) is triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium.
What is the SMILES notation for triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium?
The canonical SMILES for triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium is CC[S+](CCCCCCCC[N+](CC)(CC)CC)CCCCCCCC[N+](CC)(CC)CC.
What is the InChIKey of triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium?
The InChIKey is UCXSCDAJIKNGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H67N2S/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/q+3.
What are the key properties of triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium?
triethyl-[8-[ethyl-[8-(triethylazaniumyl)octyl]sulfonio]octyl]azanium has a molecular weight of 487.95 g/mol, XLogP of 8.06, 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 is sourced from PubChem (CID 135121819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).