bis(triethyl-[6-(1-ethyl-2-methylpyrrolidin-1-ium-1-yl)hexyl]azanium) diiodide

C38H84I2N4+2 — CID 21152303

IUPACbis(triethyl-[6-(1-ethyl-2-methylpyrrolidin-1-ium-1-yl)hexyl]azanium) diiodide
SMILESCC[N+](CC)(CC)CCCCCC[N+]1(CC)CCCC1C.CC[N+](CC)(CC)CCCCCC[N+]1(CC)CCCC1C.[I-].[I-]
InChIInChI=1S/2C19H42N2.2HI/c2*1-6-20(7-2,8-3)16-12-10-11-13-17-21(9-4)18-14-15-19(21)5;;/h2*19H,6-18H2,1-5H3;2*1H/q2*+2;;/p-2
InChIKeyNRIYMDUZUFEQCA-UHFFFAOYSA-L
MW850.93 g/mol
LogP2.89
Rot. Bonds22

About bis(triethyl-[6-(1-ethyl-2-methylpyrrolidin-1-ium-1-yl)hexyl]azanium) diiodide

bis(triethyl-[6-(1-ethyl-2-methylpyrrolidin-1-ium-1-yl)hexyl]azanium) diiodide (PubChem CID 21152303) has the molecular formula C38H84I2N4+2 and a molecular weight of 850.93 g/mol. Its IUPAC name is bis(triethyl-[6-(1-ethyl-2-methylpyrrolidin-1-ium-1-yl)hexyl]azanium) diiodide.

Molecular Properties

Compound Namebis(triethyl-[6-(1-ethyl-2-methylpyrrolidin-1-ium-1-yl)hexyl]azanium) diiodide
PubChem CID21152303
Molecular FormulaC38H84I2N4+2
Molecular Weight850.93 g/mol
Exact Mass850.48
IUPAC Namebis(triethyl-[6-(1-ethyl-2-methylpyrrolidin-1-ium-1-yl)hexyl]azanium) diiodide
SMILESCC[N+](CC)(CC)CCCCCC[N+]1(CC)CCCC1C.CC[N+](CC)(CC)CCCCCC[N+]1(CC)CCCC1C.[I-].[I-]
InChIInChI=1S/2C19H42N2.2HI/c2*1-6-20(7-2,8-3)16-12-10-11-13-17-21(9-4)18-14-15-19(21)5;;/h2*19H,6-18H2,1-5H3;2*1H/q2*+2;;/p-2
InChIKeyNRIYMDUZUFEQCA-UHFFFAOYSA-L
XLogP2.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500850.93
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide
CID 24840909
triethyl(hexadecyl)azanium iodide
CID 18466277
triethyl(tetradecyl)azanium iodide
CID 87777336
1,2,6-trimethyl-1-[6-(1,2,6-trimethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide
CID 155804918
triethyl(tetradecyl)azanium
CID 28911
triethyl(tridecyl)azanium bromide
CID 14647396
triethyl(icosyl)azanium chloride
CID 141198165
triethyl(tetracosyl)azanium bromide
CID 153322859
docosyl(triethyl)azanium bromide
CID 71358281
docosyl(triethyl)azanium chloride
CID 42638705
triethyl(tetradecyl)azanium chloride
CID 15664048
triethyl(octyl)azanium hydroxide
CID 23496315

Frequently Asked Questions

What is the IUPAC name of bis(triethyl-[6-(1-ethyl-2-methylpyrrolidin-1-ium-1-yl)hexyl]azanium) diiodide?
The IUPAC name of bis(triethyl-[6-(1-ethyl-2-methylpyrrolidin-1-ium-1-yl)hexyl]azanium) diiodide (CID 21152303) is bis(triethyl-[6-(1-ethyl-2-methylpyrrolidin-1-ium-1-yl)hexyl]azanium) diiodide.
What is the SMILES notation for bis(triethyl-[6-(1-ethyl-2-methylpyrrolidin-1-ium-1-yl)hexyl]azanium) diiodide?
The canonical SMILES for bis(triethyl-[6-(1-ethyl-2-methylpyrrolidin-1-ium-1-yl)hexyl]azanium) diiodide is CC[N+](CC)(CC)CCCCCC[N+]1(CC)CCCC1C.CC[N+](CC)(CC)CCCCCC[N+]1(CC)CCCC1C.[I-].[I-].
What is the InChIKey of bis(triethyl-[6-(1-ethyl-2-methylpyrrolidin-1-ium-1-yl)hexyl]azanium) diiodide?
The InChIKey is NRIYMDUZUFEQCA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H42N2.2HI/c2*1-6-20(7-2,8-3)16-12-10-11-13-17-21(9-4)18-14-15-19(21)5;;/h2*19H,6-18H2,1-5H3;2*1H/q2*+2;;/p-2.
What are the key properties of bis(triethyl-[6-(1-ethyl-2-methylpyrrolidin-1-ium-1-yl)hexyl]azanium) diiodide?
bis(triethyl-[6-(1-ethyl-2-methylpyrrolidin-1-ium-1-yl)hexyl]azanium) diiodide has a molecular weight of 850.93 g/mol, XLogP of 2.89, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(triethyl-[6-(1-ethyl-2-methylpyrrolidin-1-ium-1-yl)hexyl]azanium) diiodide is sourced from PubChem (CID 21152303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).