(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(6-methoxynaphthalen-2-yl)acetate iodide

C22H28INO3 — CID 25110728

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(6-methoxynaphthalen-2-yl)acetate iodide
SMILESCOc1ccc2cc(CC(=O)OC3CC4CCC(C3)[N+]4(C)C)ccc2c1.[I-]
InChIInChI=1S/C22H28NO3.HI/c1-23(2)18-7-8-19(23)14-21(13-18)26-22(24)11-15-4-5-17-12-20(25-3)9-6-16(17)10-15;/h4-6,9-10,12,18-19,21H,7-8,11,13-14H2,1-3H3;1H/q+1;/p-1
InChIKeyBHPUWZOZKOURTR-UHFFFAOYSA-M
MW481.37 g/mol
LogP0.71
Rot. Bonds4

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(6-methoxynaphthalen-2-yl)acetate iodide

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(6-methoxynaphthalen-2-yl)acetate iodide (PubChem CID 25110728) has the molecular formula C22H28INO3 and a molecular weight of 481.37 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(6-methoxynaphthalen-2-yl)acetate iodide.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(6-methoxynaphthalen-2-yl)acetate iodide
PubChem CID25110728
Molecular FormulaC22H28INO3
Molecular Weight481.37 g/mol
Exact Mass481.11
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(6-methoxynaphthalen-2-yl)acetate iodide
SMILESCOc1ccc2cc(CC(=O)OC3CC4CCC(C3)[N+]4(C)C)ccc2c1.[I-]
InChIInChI=1S/C22H28NO3.HI/c1-23(2)18-7-8-19(23)14-21(13-18)26-22(24)11-15-4-5-17-12-20(25-3)9-6-16(17)10-15;/h4-6,9-10,12,18-19,21H,7-8,11,13-14H2,1-3H3;1H/q+1;/p-1
InChIKeyBHPUWZOZKOURTR-UHFFFAOYSA-M
XLogP0.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(6-methoxynaphthalen-2-yl)acetate iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
2-chloroethyl 2-(6-methoxynaphthalen-2-yl)acetate;methane
CID 67768971
1-(6-methoxynaphthalen-2-yl)propan-2-one;propane
CID 144625735
(7-methoxynaphthalen-2-yl) 2-(3,4-dimethoxyphenyl)acetate
CID 27846226
methane;1-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethyl butanoate
CID 70261477
(dioctylamino) 2-(6-methoxynaphthalen-2-yl)acetate;methane
CID 88782104
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
(3,5-dimethoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 8753262
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)acetate
CID 15210967
(6-methoxynaphthalen-2-yl)methylcarbamic acid
CID 115170918
[(1R,2R)-2-methoxycyclopentyl] 2-(3,4-dimethoxyphenyl)acetate
CID 96523533
1-(6-methoxynaphthalen-2-yl)-2-(4-methylphenyl)ethanone
CID 135061178

Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(6-methoxynaphthalen-2-yl)acetate iodide?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(6-methoxynaphthalen-2-yl)acetate iodide (CID 25110728) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(6-methoxynaphthalen-2-yl)acetate iodide.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(6-methoxynaphthalen-2-yl)acetate iodide?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(6-methoxynaphthalen-2-yl)acetate iodide is COc1ccc2cc(CC(=O)OC3CC4CCC(C3)[N+]4(C)C)ccc2c1.[I-].
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(6-methoxynaphthalen-2-yl)acetate iodide?
The InChIKey is BHPUWZOZKOURTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28NO3.HI/c1-23(2)18-7-8-19(23)14-21(13-18)26-22(24)11-15-4-5-17-12-20(25-3)9-6-16(17)10-15;/h4-6,9-10,12,18-19,21H,7-8,11,13-14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(6-methoxynaphthalen-2-yl)acetate iodide?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(6-methoxynaphthalen-2-yl)acetate iodide has a molecular weight of 481.37 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(6-methoxynaphthalen-2-yl)acetate iodide is sourced from PubChem (CID 25110728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).