(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

C24H46N2O2+2 — CID 100917111

IUPAC(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
SMILESC[N+]1(CCCCCCCC[N+]2(C)[C@@H]3CC[C@H]2CC(O)C3)[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C24H46N2O2/c1-25(19-9-10-20(25)16-23(27)15-19)13-7-5-3-4-6-8-14-26(2)21-11-12-22(26)18-24(28)17-21/h19-24,27-28H,3-18H2,1-2H3/q+2/t19-,20+,21-,22+,23?,24?,25?,26?
InChIKeySLVGPJLZKSMYGV-IIFVFRNJSA-N
MW394.64 g/mol
LogP3.59
Rot. Bonds9

About (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

(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 (PubChem CID 100917111) has the molecular formula C24H46N2O2+2 and a molecular weight of 394.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100917111
Molecular FormulaC24H46N2O2+2
Molecular Weight394.64 g/mol
Exact Mass394.35
IUPAC Name(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
SMILESC[N+]1(CCCCCCCC[N+]2(C)[C@@H]3CC[C@H]2CC(O)C3)[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C24H46N2O2/c1-25(19-9-10-20(25)16-23(27)15-19)13-7-5-3-4-6-8-14-26(2)21-11-12-22(26)18-24(28)17-21/h19-24,27-28H,3-18H2,1-2H3/q+2/t19-,20+,21-,22+,23?,24?,25?,26?
InChIKeySLVGPJLZKSMYGV-IIFVFRNJSA-N
XLogP3.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.64
LogP ≤ 53.59
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-[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 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
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
(1S,5S)-2,4,8-trimethyl-8-azabicyclo[3.2.1]octan-1-ol;2,4,8-trimethyl-8-azabicyclo[3.2.1]octan-3-ol
CID 161683358
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-[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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[N+]1(CCCCCCCC[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-[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?
The InChIKey is SLVGPJLZKSMYGV-IIFVFRNJSA-N. The full InChI is InChI=1S/C24H46N2O2/c1-25(19-9-10-20(25)16-23(27)15-19)13-7-5-3-4-6-8-14-26(2)21-11-12-22(26)18-24(28)17-21/h19-24,27-28H,3-18H2,1-2H3/q+2/t19-,20+,21-,22+,23?,24?,25?,26?.
What are the key properties of (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?
(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 has a molecular weight of 394.64 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100917111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).