(1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol

C10H20NO+ — CID 98575483

IUPAC(1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
SMILESCC[N+]1(C)[C@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C10H20NO/c1-3-11(2)8-4-5-9(11)7-10(12)6-8/h8-10,12H,3-7H2,1-2H3/q+1/t8-,9-,10?,11?/m0/s1
InChIKeyXKYGQOAXSNEKOD-SAAXCQNUSA-N
MW170.28 g/mol
LogP1.14
Rot. Bonds1

About (1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol

(1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol (PubChem CID 98575483) has the molecular formula C10H20NO+ and a molecular weight of 170.28 g/mol. Its IUPAC name is (1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
PubChem CID98575483
Molecular FormulaC10H20NO+
Molecular Weight170.28 g/mol
Exact Mass170.15
IUPAC Name(1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
SMILESCC[N+]1(C)[C@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C10H20NO/c1-3-11(2)8-4-5-9(11)7-10(12)6-8/h8-10,12H,3-7H2,1-2H3/q+1/t8-,9-,10?,11?/m0/s1
InChIKeyXKYGQOAXSNEKOD-SAAXCQNUSA-N
XLogP1.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

(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
2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)acetic acid bromide
CID 21144288
methyl 2-[(1S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]acetate
CID 98575485
(1R,5R)-8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
CID 98140534
8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol bromide
CID 88829532
bis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) hexanedioate diiodide
CID 70248010
cyclohexane-1,3,5-triol;ethanol
CID 143582059
N-(4-ethoxycarbonylphenyl)-2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)ethanimidate;hydrochloride
CID 138397452
(2S,6S)-1-ethyl-1,2,6-trimethylpiperidin-1-ium
CID 129388701
cyclohexane-1,4-diol;ethoxyethane
CID 174832685
cyclobutane-1,3-diol
CID 175518786
3-(diethylamino)cyclopentan-1-ol
CID 79643942

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol (CID 98575483) is (1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol is CC[N+]1(C)[C@H]2CC[C@H]1CC(O)C2.
What is the InChIKey of (1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol?
The InChIKey is XKYGQOAXSNEKOD-SAAXCQNUSA-N. The full InChI is InChI=1S/C10H20NO/c1-3-11(2)8-4-5-9(11)7-10(12)6-8/h8-10,12H,3-7H2,1-2H3/q+1/t8-,9-,10?,11?/m0/s1.
What are the key properties of (1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol?
(1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol has a molecular weight of 170.28 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98575483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).