triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide

C27H60I2N2 — CID 24840909

IUPACtriethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide
SMILESCC[N+](CC)(CC)CCCCCCCCCCCCCCC[N+](CC)(CC)CC.[I-].[I-]
InChIInChI=1S/C27H60N2.2HI/c1-7-28(8-2,9-3)26-24-22-20-18-16-14-13-15-17-19-21-23-25-27-29(10-4,11-5)12-6;;/h7-27H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyKIJKTRMAEMWTJU-UHFFFAOYSA-L
MW666.60 g/mol
LogP1.82
Rot. Bonds22

About triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide

triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide (PubChem CID 24840909) has the molecular formula C27H60I2N2 and a molecular weight of 666.60 g/mol. Its IUPAC name is triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide.

Molecular Properties

Compound Nametriethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide
PubChem CID24840909
Molecular FormulaC27H60I2N2
Molecular Weight666.60 g/mol
Exact Mass666.28
IUPAC Nametriethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide
SMILESCC[N+](CC)(CC)CCCCCCCCCCCCCCC[N+](CC)(CC)CC.[I-].[I-]
InChIInChI=1S/C27H60N2.2HI/c1-7-28(8-2,9-3)26-24-22-20-18-16-14-13-15-17-19-21-23-25-27-29(10-4,11-5)12-6;;/h7-27H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyKIJKTRMAEMWTJU-UHFFFAOYSA-L
XLogP1.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.60
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide?
The IUPAC name of triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide (CID 24840909) is triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide.
What is the SMILES notation for triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide?
The canonical SMILES for triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide is CC[N+](CC)(CC)CCCCCCCCCCCCCCC[N+](CC)(CC)CC.[I-].[I-].
What is the InChIKey of triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide?
The InChIKey is KIJKTRMAEMWTJU-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H60N2.2HI/c1-7-28(8-2,9-3)26-24-22-20-18-16-14-13-15-17-19-21-23-25-27-29(10-4,11-5)12-6;;/h7-27H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide?
triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide has a molecular weight of 666.60 g/mol, XLogP of 1.82, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide is sourced from PubChem (CID 24840909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).