(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol

C8H16NO+ — CID 916076

IUPAC(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol
SMILESC[N+]12CCC(CC1)[C@H](O)C2
InChIInChI=1S/C8H16NO/c1-9-4-2-7(3-5-9)8(10)6-9/h7-8,10H,2-6H2,1H3/q+1/t7?,8-,9?/m1/s1
InChIKeyCOGVKUASZSWOLT-QJAFJHJLSA-N
MW142.22 g/mol
LogP0.22
Rot. Bonds

About (3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol

(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol (PubChem CID 916076) has the molecular formula C8H16NO+ and a molecular weight of 142.22 g/mol. Its IUPAC name is (3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol
PubChem CID916076
Molecular FormulaC8H16NO+
Molecular Weight142.22 g/mol
Exact Mass142.12
IUPAC Name(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol
SMILESC[N+]12CCC(CC1)[C@H](O)C2
InChIInChI=1S/C8H16NO/c1-9-4-2-7(3-5-9)8(10)6-9/h7-8,10H,2-6H2,1H3/q+1/t7?,8-,9?/m1/s1
InChIKeyCOGVKUASZSWOLT-QJAFJHJLSA-N
XLogP0.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(+-)-3-Quinuclidinol
CID 15381
3-Quinuclidinol, (+)-
CID 736411
3-Quinuclidinol, (-)-
CID 91404
2-(1-Azoniabicyclo[2.2.2]octan-1-yl)ethanol chloride
CID 49862669
2-Methylquinuclidin-3-ol
CID 107197
1-Tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
CID 155537317
3-Quinuclidinol hydrochloride
CID 2723725
(R)-3-Quinuclidinol hydrochloride
CID 16216954
2,2-Bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 322969
1,2-Dimethyl-1-azoniabicyclo[2.2.2]octan-3-ol chloride
CID 49862620
1-Dodecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
CID 131851801
1-Decyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
CID 155538376

Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol (CID 916076) is (3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol is C[N+]12CCC(CC1)[C@H](O)C2.
What is the InChIKey of (3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol?
The InChIKey is COGVKUASZSWOLT-QJAFJHJLSA-N. The full InChI is InChI=1S/C8H16NO/c1-9-4-2-7(3-5-9)8(10)6-9/h7-8,10H,2-6H2,1H3/q+1/t7?,8-,9?/m1/s1.
What are the key properties of (3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol?
(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol has a molecular weight of 142.22 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 916076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).