8-[4-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol

C20H38N2O2+2 — CID 11724595

IUPAC8-[4-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
SMILESC[N+]1(CCCC[N+]2(C)C3CCC2CC(O)C3)C2CCC1CC(O)C2
InChIInChI=1S/C20H38N2O2/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/h15-20,23-24H,3-14H2,1-2H3/q+2
InChIKeyPLRIXZJGFDSEGI-UHFFFAOYSA-N
MW338.54 g/mol
LogP2.03
Rot. Bonds5

About 8-[4-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol

8-[4-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol (PubChem CID 11724595) has the molecular formula C20H38N2O2+2 and a molecular weight of 338.54 g/mol. Its IUPAC name is 8-[4-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[4-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
PubChem CID11724595
Molecular FormulaC20H38N2O2+2
Molecular Weight338.54 g/mol
Exact Mass338.29
IUPAC Name8-[4-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
SMILESC[N+]1(CCCC[N+]2(C)C3CCC2CC(O)C3)C2CCC1CC(O)C2
InChIInChI=1S/C20H38N2O2/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/h15-20,23-24H,3-14H2,1-2H3/q+2
InChIKeyPLRIXZJGFDSEGI-UHFFFAOYSA-N
XLogP2.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 52.03
H-Bond Donors ≤ 52
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-[4-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol 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
8-[[(3-Hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-methylamino]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 58400646
(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
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
tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 159437583
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
8-Tert-butyl-8-azabicyclo[3.2.1]octan-3-ol;8-tert-butyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol;methane
CID 160183410
(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 160247399
2-(8-Azabicyclo[3.2.1]octan-8-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 173568168

Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[4-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol (CID 11724595) is 8-[4-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[4-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[4-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol is C[N+]1(CCCC[N+]2(C)C3CCC2CC(O)C3)C2CCC1CC(O)C2.
What is the InChIKey of 8-[4-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol?
The InChIKey is PLRIXZJGFDSEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O2/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/h15-20,23-24H,3-14H2,1-2H3/q+2.
What are the key properties of 8-[4-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol?
8-[4-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol has a molecular weight of 338.54 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 11724595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).