3-(3,4-dimethylphenyl)-1-methyl-2-methylidene-1-azoniabicyclo[2.2.2]octan-3-ol iodide

C17H24INO — CID 3067904

IUPAC3-(3,4-dimethylphenyl)-1-methyl-2-methylidene-1-azoniabicyclo[2.2.2]octan-3-ol iodide
SMILESC=C1C(O)(c2ccc(C)c(C)c2)C2CC[N+]1(C)CC2.[I-]
InChIInChI=1S/C17H24NO.HI/c1-12-5-6-16(11-13(12)2)17(19)14(3)18(4)9-7-15(17)8-10-18;/h5-6,11,15,19H,3,7-10H2,1-2,4H3;1H/q+1;/p-1
InChIKeyKOYPZEXOCSNHCD-UHFFFAOYSA-M
MW385.29 g/mol
LogP-0.12
Rot. Bonds1

About 3-(3,4-dimethylphenyl)-1-methyl-2-methylidene-1-azoniabicyclo[2.2.2]octan-3-ol iodide

3-(3,4-dimethylphenyl)-1-methyl-2-methylidene-1-azoniabicyclo[2.2.2]octan-3-ol iodide (PubChem CID 3067904) has the molecular formula C17H24INO and a molecular weight of 385.29 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-methyl-2-methylidene-1-azoniabicyclo[2.2.2]octan-3-ol iodide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-methyl-2-methylidene-1-azoniabicyclo[2.2.2]octan-3-ol iodide
PubChem CID3067904
Molecular FormulaC17H24INO
Molecular Weight385.29 g/mol
Exact Mass385.09
IUPAC Name3-(3,4-dimethylphenyl)-1-methyl-2-methylidene-1-azoniabicyclo[2.2.2]octan-3-ol iodide
SMILESC=C1C(O)(c2ccc(C)c(C)c2)C2CC[N+]1(C)CC2.[I-]
InChIInChI=1S/C17H24NO.HI/c1-12-5-6-16(11-13(12)2)17(19)14(3)18(4)9-7-15(17)8-10-18;/h5-6,11,15,19H,3,7-10H2,1-2,4H3;1H/q+1;/p-1
InChIKeyKOYPZEXOCSNHCD-UHFFFAOYSA-M
XLogP-0.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(Biphenyl-4-yl)-3-hydroxyquinuclidine
CID 9817140
3-Quinuclidinol, 2-methylene-3-(3,4-xylyl)-, hydrochloride
CID 3067902
2-Quinuclidinemethanol, alpha,alpha-diphenyl-
CID 3045613
3-Quinuclidinemethanol, alpha,alpha-bis(3,4-xylyl)-
CID 3044812
Piperidin-4-ol, 1,2,5-trimethyl-4-(2,5-dimethylphenyl)-
CID 550729
3-Biphenyl-3-yl-1-aza-bicyclo[2.2.2]octan-3-ol
CID 9925666
3-(4''-Fluoro-biphenyl-4-yl)-1-aza-bicyclo[2.2.2]octan-3-ol
CID 10357278
Bis(3,4-dimethylphenyl)((1s,4s)-quinuclidin-3-yl)methanol hydrochloride
CID 21422218
3-Quinuclidinol, 2-methylene-3-phenyl-, hydrochloride
CID 3067892
3-Quinuclidinol, 2-methylene-3-(o-tolyl)-, hydrochloride
CID 3067895
3-Quinuclidinol, 2-methylene-3-(p-tolyl)-, hydrochloride
CID 3067898
1-Methyl-2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol chloride
CID 9550833

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-methyl-2-methylidene-1-azoniabicyclo[2.2.2]octan-3-ol iodide?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-methyl-2-methylidene-1-azoniabicyclo[2.2.2]octan-3-ol iodide (CID 3067904) is 3-(3,4-dimethylphenyl)-1-methyl-2-methylidene-1-azoniabicyclo[2.2.2]octan-3-ol iodide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-methyl-2-methylidene-1-azoniabicyclo[2.2.2]octan-3-ol iodide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-methyl-2-methylidene-1-azoniabicyclo[2.2.2]octan-3-ol iodide is C=C1C(O)(c2ccc(C)c(C)c2)C2CC[N+]1(C)CC2.[I-].
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-methyl-2-methylidene-1-azoniabicyclo[2.2.2]octan-3-ol iodide?
The InChIKey is KOYPZEXOCSNHCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24NO.HI/c1-12-5-6-16(11-13(12)2)17(19)14(3)18(4)9-7-15(17)8-10-18;/h5-6,11,15,19H,3,7-10H2,1-2,4H3;1H/q+1;/p-1.
What are the key properties of 3-(3,4-dimethylphenyl)-1-methyl-2-methylidene-1-azoniabicyclo[2.2.2]octan-3-ol iodide?
3-(3,4-dimethylphenyl)-1-methyl-2-methylidene-1-azoniabicyclo[2.2.2]octan-3-ol iodide has a molecular weight of 385.29 g/mol, XLogP of -0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-methyl-2-methylidene-1-azoniabicyclo[2.2.2]octan-3-ol iodide is sourced from PubChem (CID 3067904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).