8-methyl-8-[4-(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octane

C20H38N2+2 — CID 102038280

IUPAC8-methyl-8-[4-(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(CCCC[N+]2(C)C3CCCC2CC3)C2CCCC1CC2
InChIInChI=1S/C20H38N2/c1-21(17-7-5-8-18(21)12-11-17)15-3-4-16-22(2)19-9-6-10-20(22)14-13-19/h17-20H,3-16H2,1-2H3/q+2
InChIKeyPUXLMHNLSZTMCA-UHFFFAOYSA-N
MW306.54 g/mol
LogP4.09
Rot. Bonds5

About 8-methyl-8-[4-(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octane

8-methyl-8-[4-(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octane (PubChem CID 102038280) has the molecular formula C20H38N2+2 and a molecular weight of 306.54 g/mol. Its IUPAC name is 8-methyl-8-[4-(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-methyl-8-[4-(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octane
PubChem CID102038280
Molecular FormulaC20H38N2+2
Molecular Weight306.54 g/mol
Exact Mass306.30
IUPAC Name8-methyl-8-[4-(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(CCCC[N+]2(C)C3CCCC2CC3)C2CCCC1CC2
InChIInChI=1S/C20H38N2/c1-21(17-7-5-8-18(21)12-11-17)15-3-4-16-22(2)19-9-6-10-20(22)14-13-19/h17-20H,3-16H2,1-2H3/q+2
InChIKeyPUXLMHNLSZTMCA-UHFFFAOYSA-N
XLogP4.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.54
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(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
1,2,6-trimethyl-1-[6-(1,2,6-trimethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide
CID 155804918
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
(2S,6S)-1-ethyl-1,2,6-trimethylpiperidin-1-ium
CID 129388701
(1S,11S)-11-methyl-11-azoniatricyclo[4.4.1.03,11]undecane
CID 170413130
3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol
CID 53427984
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azetidin-1-ium]
CID 151841451
9-[2-[3-[2-(3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)ethoxy]phenoxy]ethyl]-3,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane dibromide
CID 27862
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
1-butyl-1-azoniabicyclo[3.1.0]hexane
CID 134838404
1-butyl-1-cyclopentylpyrrolidin-1-ium hydroxide
CID 22995148

Frequently Asked Questions

What is the IUPAC name of 8-methyl-8-[4-(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octane?
The IUPAC name of 8-methyl-8-[4-(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octane (CID 102038280) is 8-methyl-8-[4-(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for 8-methyl-8-[4-(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octane?
The canonical SMILES for 8-methyl-8-[4-(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octane is C[N+]1(CCCC[N+]2(C)C3CCCC2CC3)C2CCCC1CC2.
What is the InChIKey of 8-methyl-8-[4-(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octane?
The InChIKey is PUXLMHNLSZTMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2/c1-21(17-7-5-8-18(21)12-11-17)15-3-4-16-22(2)19-9-6-10-20(22)14-13-19/h17-20H,3-16H2,1-2H3/q+2.
What are the key properties of 8-methyl-8-[4-(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octane?
8-methyl-8-[4-(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octane has a molecular weight of 306.54 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-8-[4-(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 102038280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).