3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane diiodide

C23H44I2N2 — CID 3063633

IUPAC3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane diiodide
SMILESCC1C[N+]2(CCCCCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2.[I-].[I-]
InChIInChI=1S/C23H44N2.2HI/c1-20-18-24(14-8-22(20)9-15-24)12-6-4-3-5-7-13-25-16-10-23(11-17-25)21(2)19-25;;/h20-23H,3-19H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyACUWFFIUAYKRMA-UHFFFAOYSA-L
MW602.43 g/mol
LogP-1.30
Rot. Bonds8

About 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane diiodide

3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane diiodide (PubChem CID 3063633) has the molecular formula C23H44I2N2 and a molecular weight of 602.43 g/mol. Its IUPAC name is 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane diiodide.

Molecular Properties

Compound Name3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane diiodide
PubChem CID3063633
Molecular FormulaC23H44I2N2
Molecular Weight602.43 g/mol
Exact Mass602.16
IUPAC Name3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane diiodide
SMILESCC1C[N+]2(CCCCCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2.[I-].[I-]
InChIInChI=1S/C23H44N2.2HI/c1-20-18-24(14-8-22(20)9-15-24)12-6-4-3-5-7-13-25-16-10-23(11-17-25)21(2)19-25;;/h20-23H,3-19H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyACUWFFIUAYKRMA-UHFFFAOYSA-L
XLogP-1.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.43
LogP ≤ 5-1.30
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

1-(12-Quinuclidin-1-ium-1-yldodecyl)quinuclidin-1-ium
CID 11671197
Quinuclidinium, 1,1'-oxydimethylenebis(3-methyl-, diiodide
CID 113799
Quinuclidinium, 1,1'-trimethylenebis(3-methyl-, diiodide
CID 3062806
Quinuclidinium, 1,1'-tetramethylenebis(3-methyl-, diiodide
CID 3063244
Quinuclidinium, 1,1'-pentamethylenebis(3-methyl-, diiodide
CID 3063454
Quinuclidinium, 1,1'-hexamethylenebis(3-methyl-, diiodide
CID 3063690
Quinuclidinium, 1,1'-decamethylenebis(3-methyl-, diiodide
CID 3064221
Quinuclidinium, 1,1'-nonamethylenebis(3-methyl-, diiodide
CID 3064268
1-[12-(1-Azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane dibromide
CID 11671196
3-Methyl-1-[(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)methoxymethyl]-1-azoniabicyclo[2.2.2]octane
CID 113800
3-Methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane
CID 3062807
3-Methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane
CID 3063245

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane diiodide?
The IUPAC name of 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane diiodide (CID 3063633) is 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane diiodide.
What is the SMILES notation for 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane diiodide?
The canonical SMILES for 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane diiodide is CC1C[N+]2(CCCCCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2.[I-].[I-].
What is the InChIKey of 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane diiodide?
The InChIKey is ACUWFFIUAYKRMA-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H44N2.2HI/c1-20-18-24(14-8-22(20)9-15-24)12-6-4-3-5-7-13-25-16-10-23(11-17-25)21(2)19-25;;/h20-23H,3-19H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane diiodide?
3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane diiodide has a molecular weight of 602.43 g/mol, XLogP of -1.30, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane diiodide is sourced from PubChem (CID 3063633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).