1,2,6-trimethyl-1-[6-(1,2,6-trimethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide

C22H46I2N2 — CID 155804918

IUPAC1,2,6-trimethyl-1-[6-(1,2,6-trimethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide
SMILESCC1CCCC(C)[N+]1(C)CCCCCC[N+]1(C)C(C)CCCC1C.[I-].[I-]
InChIInChI=1S/C22H46N2.2HI/c1-19-13-11-14-20(2)23(19,5)17-9-7-8-10-18-24(6)21(3)15-12-16-22(24)4;;/h19-22H,7-18H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyMMMIWCBZIOUOMW-UHFFFAOYSA-L
MW592.43 g/mol
LogP-0.63
Rot. Bonds7

About 1,2,6-trimethyl-1-[6-(1,2,6-trimethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide

1,2,6-trimethyl-1-[6-(1,2,6-trimethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide (PubChem CID 155804918) has the molecular formula C22H46I2N2 and a molecular weight of 592.43 g/mol. Its IUPAC name is 1,2,6-trimethyl-1-[6-(1,2,6-trimethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide.

Molecular Properties

Compound Name1,2,6-trimethyl-1-[6-(1,2,6-trimethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide
PubChem CID155804918
Molecular FormulaC22H46I2N2
Molecular Weight592.43 g/mol
Exact Mass592.18
IUPAC Name1,2,6-trimethyl-1-[6-(1,2,6-trimethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide
SMILESCC1CCCC(C)[N+]1(C)CCCCCC[N+]1(C)C(C)CCCC1C.[I-].[I-]
InChIInChI=1S/C22H46N2.2HI/c1-19-13-11-14-20(2)23(19,5)17-9-7-8-10-18-24(6)21(3)15-12-16-22(24)4;;/h19-22H,7-18H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyMMMIWCBZIOUOMW-UHFFFAOYSA-L
XLogP-0.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.43
LogP ≤ 5-0.63
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

(2S,6S)-1-ethyl-1,2,6-trimethylpiperidin-1-ium
CID 129388701
3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol
CID 53427984
8-methyl-8-[4-(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octane
CID 102038280
2-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)ethanol
CID 21125352
1-hexyl-1,2-dimethylpiperidin-1-ium
CID 160754103
(1S,5R)-8-[8-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]octyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
CID 100917111
(1S,5R)-8-methyl-8-[9-[(1R,5S)-8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-8-yl]nonyl]-8-azoniabicyclo[3.2.1]octan-3-one
CID 100917118
bis(triethyl-[6-(1-ethyl-2-methylpyrrolidin-1-ium-1-yl)hexyl]azanium) diiodide
CID 21152303
1-butyl-1,2-dimethylpiperidin-1-ium
CID 148751446
3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane
CID 28709
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
1,2-dimethyl-1-propylpiperidin-1-ium bromide
CID 66624879

Frequently Asked Questions

What is the IUPAC name of 1,2,6-trimethyl-1-[6-(1,2,6-trimethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide?
The IUPAC name of 1,2,6-trimethyl-1-[6-(1,2,6-trimethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide (CID 155804918) is 1,2,6-trimethyl-1-[6-(1,2,6-trimethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide.
What is the SMILES notation for 1,2,6-trimethyl-1-[6-(1,2,6-trimethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide?
The canonical SMILES for 1,2,6-trimethyl-1-[6-(1,2,6-trimethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide is CC1CCCC(C)[N+]1(C)CCCCCC[N+]1(C)C(C)CCCC1C.[I-].[I-].
What is the InChIKey of 1,2,6-trimethyl-1-[6-(1,2,6-trimethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide?
The InChIKey is MMMIWCBZIOUOMW-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H46N2.2HI/c1-19-13-11-14-20(2)23(19,5)17-9-7-8-10-18-24(6)21(3)15-12-16-22(24)4;;/h19-22H,7-18H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 1,2,6-trimethyl-1-[6-(1,2,6-trimethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide?
1,2,6-trimethyl-1-[6-(1,2,6-trimethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide has a molecular weight of 592.43 g/mol, XLogP of -0.63, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6-trimethyl-1-[6-(1,2,6-trimethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide is sourced from PubChem (CID 155804918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).