(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate

C17H24NO2+ — CID 4657226

IUPAC(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OC2CC3CCC(C2)[NH+]3C)c1
InChIInChI=1S/C17H23NO2/c1-11-6-12(2)8-13(7-11)17(19)20-16-9-14-4-5-15(10-16)18(14)3/h6-8,14-16H,4-5,9-10H2,1-3H3/p+1
InChIKeyHDDNYFLPWFSBLN-UHFFFAOYSA-O
MW274.38 g/mol
LogP1.67
Rot. Bonds2

About (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate

(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate (PubChem CID 4657226) has the molecular formula C17H24NO2+ and a molecular weight of 274.38 g/mol. Its IUPAC name is (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate.

Molecular Properties

Compound Name(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate
PubChem CID4657226
Molecular FormulaC17H24NO2+
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OC2CC3CCC(C2)[NH+]3C)c1
InChIInChI=1S/C17H23NO2/c1-11-6-12(2)8-13(7-11)17(19)20-16-9-14-4-5-15(10-16)18(14)3/h6-8,14-16H,4-5,9-10H2,1-3H3/p+1
InChIKeyHDDNYFLPWFSBLN-UHFFFAOYSA-O
XLogP1.67
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate?
The IUPAC name of (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate (CID 4657226) is (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate.
What is the SMILES notation for (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate?
The canonical SMILES for (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OC2CC3CCC(C2)[NH+]3C)c1.
What is the InChIKey of (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate?
The InChIKey is HDDNYFLPWFSBLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23NO2/c1-11-6-12(2)8-13(7-11)17(19)20-16-9-14-4-5-15(10-16)18(14)3/h6-8,14-16H,4-5,9-10H2,1-3H3/p+1.
What are the key properties of (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate?
(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate has a molecular weight of 274.38 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate is sourced from PubChem (CID 4657226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).