diethyl-methyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium diiodide

C16H28I2N2 — CID 22755

IUPACdiethyl-methyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium diiodide
SMILESCC[N+](C)(CC)CC[N+]1(C)Cc2ccccc2C1.[I-].[I-]
InChIInChI=1S/C16H28N2.2HI/c1-5-17(3,6-2)11-12-18(4)13-15-9-7-8-10-16(15)14-18;;/h7-10H,5-6,11-14H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyKUSMLSBGADWBRS-UHFFFAOYSA-L
MW502.22 g/mol
LogP-3.36
Rot. Bonds5

About diethyl-methyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium diiodide

diethyl-methyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium diiodide (PubChem CID 22755) has the molecular formula C16H28I2N2 and a molecular weight of 502.22 g/mol. Its IUPAC name is diethyl-methyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium diiodide.

Molecular Properties

Compound Namediethyl-methyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium diiodide
PubChem CID22755
Molecular FormulaC16H28I2N2
Molecular Weight502.22 g/mol
Exact Mass502.03
IUPAC Namediethyl-methyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium diiodide
SMILESCC[N+](C)(CC)CC[N+]1(C)Cc2ccccc2C1.[I-].[I-]
InChIInChI=1S/C16H28N2.2HI/c1-5-17(3,6-2)11-12-18(4)13-15-9-7-8-10-16(15)14-18;;/h7-10H,5-6,11-14H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyKUSMLSBGADWBRS-UHFFFAOYSA-L
XLogP-3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.22
LogP ≤ 5-3.36
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 diethyl-methyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium diiodide?
The IUPAC name of diethyl-methyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium diiodide (CID 22755) is diethyl-methyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium diiodide.
What is the SMILES notation for diethyl-methyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium diiodide?
The canonical SMILES for diethyl-methyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium diiodide is CC[N+](C)(CC)CC[N+]1(C)Cc2ccccc2C1.[I-].[I-].
What is the InChIKey of diethyl-methyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium diiodide?
The InChIKey is KUSMLSBGADWBRS-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H28N2.2HI/c1-5-17(3,6-2)11-12-18(4)13-15-9-7-8-10-16(15)14-18;;/h7-10H,5-6,11-14H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of diethyl-methyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium diiodide?
diethyl-methyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium diiodide has a molecular weight of 502.22 g/mol, XLogP of -3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium diiodide is sourced from PubChem (CID 22755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).