8-methyl-8-[4-(8-methyl-3-oxido-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octan-3-olate

C20H36N2O2 — CID 11724594

IUPAC8-methyl-8-[4-(8-methyl-3-oxido-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octan-3-olate
SMILESC[N+]1(CCCC[N+]2(C)C3CCC2CC([O-])C3)C2CCC1CC([O-])C2
InChIInChI=1S/C20H36N2O2/c1-21(15-5-6-16(21)12-19(23)11-15)9-3-4-10-22(2)17-7-8-18(22)14-20(24)13-17/h15-20H,3-14H2,1-2H3
InChIKeyKQTSANUSRCSLPA-UHFFFAOYSA-N
MW336.52 g/mol
LogP0.77
Rot. Bonds5

About 8-methyl-8-[4-(8-methyl-3-oxido-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octan-3-olate

8-methyl-8-[4-(8-methyl-3-oxido-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octan-3-olate (PubChem CID 11724594) has the molecular formula C20H36N2O2 and a molecular weight of 336.52 g/mol. Its IUPAC name is 8-methyl-8-[4-(8-methyl-3-oxido-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octan-3-olate.

Molecular Properties

Compound Name8-methyl-8-[4-(8-methyl-3-oxido-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octan-3-olate
PubChem CID11724594
Molecular FormulaC20H36N2O2
Molecular Weight336.52 g/mol
Exact Mass336.28
IUPAC Name8-methyl-8-[4-(8-methyl-3-oxido-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octan-3-olate
SMILESC[N+]1(CCCC[N+]2(C)C3CCC2CC([O-])C3)C2CCC1CC([O-])C2
InChIInChI=1S/C20H36N2O2/c1-21(15-5-6-16(21)12-19(23)11-15)9-3-4-10-22(2)17-7-8-18(22)14-20(24)13-17/h15-20H,3-14H2,1-2H3
InChIKeyKQTSANUSRCSLPA-UHFFFAOYSA-N
XLogP0.77
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 50.77
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'}

Analyze 8-methyl-8-[4-(8-methyl-3-oxido-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octan-3-olate with MolForge

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Related Compounds

8-Methyl-3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-azabicyclo[3.2.1]octane
CID 56625364
8-[2-[(3-Hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl-methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 58400618
(1S,5R)-8-methyl-3-[2-[(1S,5R)-3-propan-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]-8-azabicyclo[3.2.1]octane
CID 155119969
(1S,5R)-3-methoxy-8-[2-methyl-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]propyl]-8-azabicyclo[3.2.1]octane
CID 155120170
Butane;diiodovanadium;methane;8-methyl-8-azabicyclo[3.2.1]octan-3-ol;8-methyl-3-propoxy-8-azabicyclo[3.2.1]octane;triiodovanadium
CID 158544698
Butane;diiodovanadium;methane;8-methyl-8-azabicyclo[3.2.1]octan-3-ol;8-methyl-3-propoxy-8-azabicyclo[3.2.1]octane
CID 159532638
(6R)-8-methyl-8-azabicyclo[3.2.1]octan-6-ol;(6S)-8-methyl-8-azabicyclo[3.2.1]octan-6-ol
CID 160181347
(5R)-8-methyl-8-azabicyclo[3.2.1]octan-6-ol
CID 160181348
(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 160247399
3-Ethoxy-8-[3-methyl-3-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]butyl]-8-azabicyclo[3.2.1]octane
CID 167292036
bis[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] carbonate
CID 169771150
8-Methyl-8-[3-(8-methyl-3-oxido-8-azoniabicyclo[3.2.1]octan-8-yl)propyl]-8-azoniabicyclo[3.2.1]octan-3-olate
CID 9996265

Frequently Asked Questions

What is the IUPAC name of 8-methyl-8-[4-(8-methyl-3-oxido-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octan-3-olate?
The IUPAC name of 8-methyl-8-[4-(8-methyl-3-oxido-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octan-3-olate (CID 11724594) is 8-methyl-8-[4-(8-methyl-3-oxido-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octan-3-olate.
What is the SMILES notation for 8-methyl-8-[4-(8-methyl-3-oxido-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octan-3-olate?
The canonical SMILES for 8-methyl-8-[4-(8-methyl-3-oxido-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octan-3-olate is C[N+]1(CCCC[N+]2(C)C3CCC2CC([O-])C3)C2CCC1CC([O-])C2.
What is the InChIKey of 8-methyl-8-[4-(8-methyl-3-oxido-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octan-3-olate?
The InChIKey is KQTSANUSRCSLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O2/c1-21(15-5-6-16(21)12-19(23)11-15)9-3-4-10-22(2)17-7-8-18(22)14-20(24)13-17/h15-20H,3-14H2,1-2H3.
What are the key properties of 8-methyl-8-[4-(8-methyl-3-oxido-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octan-3-olate?
8-methyl-8-[4-(8-methyl-3-oxido-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octan-3-olate has a molecular weight of 336.52 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-8-[4-(8-methyl-3-oxido-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octan-3-olate is sourced from PubChem (CID 11724594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).