(1S,5R)-8-[6-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]hexyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol

C22H42N2O2+2 — CID 100917109

IUPAC(1S,5R)-8-[6-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]hexyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
SMILESC[N+]1(CCCCCC[N+]2(C)[C@@H]3CC[C@H]2CC(O)C3)[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C22H42N2O2/c1-23(17-7-8-18(23)14-21(25)13-17)11-5-3-4-6-12-24(2)19-9-10-20(24)16-22(26)15-19/h17-22,25-26H,3-16H2,1-2H3/q+2/t17-,18+,19-,20+,21?,22?,23?,24?
InChIKeyARCYJENHSXDJGU-SUJIRDHKSA-N
MW366.59 g/mol
LogP2.81
Rot. Bonds7

About (1S,5R)-8-[6-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]hexyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol

(1S,5R)-8-[6-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]hexyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol (PubChem CID 100917109) has the molecular formula C22H42N2O2+2 and a molecular weight of 366.59 g/mol. Its IUPAC name is (1S,5R)-8-[6-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]hexyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5R)-8-[6-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]hexyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
PubChem CID100917109
Molecular FormulaC22H42N2O2+2
Molecular Weight366.59 g/mol
Exact Mass366.32
IUPAC Name(1S,5R)-8-[6-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]hexyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
SMILESC[N+]1(CCCCCC[N+]2(C)[C@@H]3CC[C@H]2CC(O)C3)[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C22H42N2O2/c1-23(17-7-8-18(23)14-21(25)13-17)11-5-3-4-6-12-24(2)19-9-10-20(24)16-22(26)15-19/h17-22,25-26H,3-16H2,1-2H3/q+2/t17-,18+,19-,20+,21?,22?,23?,24?
InChIKeyARCYJENHSXDJGU-SUJIRDHKSA-N
XLogP2.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.59
LogP ≤ 52.81
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 (1S,5R)-8-[6-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]hexyl]-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 (1S,5R)-8-[6-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]hexyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5R)-8-[6-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]hexyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol (CID 100917109) is (1S,5R)-8-[6-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]hexyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5R)-8-[6-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]hexyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5R)-8-[6-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]hexyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol is C[N+]1(CCCCCC[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-[6-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]hexyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol?
The InChIKey is ARCYJENHSXDJGU-SUJIRDHKSA-N. The full InChI is InChI=1S/C22H42N2O2/c1-23(17-7-8-18(23)14-21(25)13-17)11-5-3-4-6-12-24(2)19-9-10-20(24)16-22(26)15-19/h17-22,25-26H,3-16H2,1-2H3/q+2/t17-,18+,19-,20+,21?,22?,23?,24?.
What are the key properties of (1S,5R)-8-[6-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]hexyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol?
(1S,5R)-8-[6-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]hexyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol has a molecular weight of 366.59 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[6-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]hexyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 100917109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).