(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

C25H44N2O2+2 — CID 100917118

IUPAC(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
SMILESC[N+]1(CCCCCCCCC[N+]2(C)[C@@H]3CC[C@H]2CC(=O)C3)[C@@H]2CC[C@H]1CC(=O)C2
InChIInChI=1S/C25H44N2O2/c1-26(20-10-11-21(26)17-24(28)16-20)14-8-6-4-3-5-7-9-15-27(2)22-12-13-23(27)19-25(29)18-22/h20-23H,3-19H2,1-2H3/q+2/t20-,21+,22-,23+,26?,27?
InChIKeyMZTARVOGBTZWBQ-HVJZPZHLSA-N
MW404.64 g/mol
LogP4.40
Rot. Bonds10

About (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

(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 (PubChem CID 100917118) has the molecular formula C25H44N2O2+2 and a molecular weight of 404.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100917118
Molecular FormulaC25H44N2O2+2
Molecular Weight404.64 g/mol
Exact Mass404.34
IUPAC Name(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
SMILESC[N+]1(CCCCCCCCC[N+]2(C)[C@@H]3CC[C@H]2CC(=O)C3)[C@@H]2CC[C@H]1CC(=O)C2
InChIInChI=1S/C25H44N2O2/c1-26(20-10-11-21(26)17-24(28)16-20)14-8-6-4-3-5-7-9-15-27(2)22-12-13-23(27)19-25(29)18-22/h20-23H,3-19H2,1-2H3/q+2/t20-,21+,22-,23+,26?,27?
InChIKeyMZTARVOGBTZWBQ-HVJZPZHLSA-N
XLogP4.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-one
CID 87973976
8-methyl-8-[4-(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octane
CID 102038280
(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
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
(8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate
CID 3057552
[8-(3-fluoropropyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155558054
bicyclo[3.2.0]heptan-3-one
CID 12550422
(1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
CID 98575483
3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one
CID 53429583
3-ethyl-4-ethynylcyclopentan-1-one
CID 88890154
[(1S,5R)-8-(6-hydroxyhexyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-thiophen-3-yl-N-(thiophen-3-ylmethyl)carbamate
CID 11685326

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[N+]1(CCCCCCCCC[N+]2(C)[C@@H]3CC[C@H]2CC(=O)C3)[C@@H]2CC[C@H]1CC(=O)C2.
What is the InChIKey of (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?
The InChIKey is MZTARVOGBTZWBQ-HVJZPZHLSA-N. The full InChI is InChI=1S/C25H44N2O2/c1-26(20-10-11-21(26)17-24(28)16-20)14-8-6-4-3-5-7-9-15-27(2)22-12-13-23(27)19-25(29)18-22/h20-23H,3-19H2,1-2H3/q+2/t20-,21+,22-,23+,26?,27?.
What are the key properties of (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?
(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 has a molecular weight of 404.64 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100917118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).