(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-phenylbutanoate iodide

C18H26INO2 — CID 3062211

IUPAC(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-phenylbutanoate iodide
SMILESCCC(C(=O)OC1C[N+]2(C)CCC1CC2)c1ccccc1.[I-]
InChIInChI=1S/C18H26NO2.HI/c1-3-16(14-7-5-4-6-8-14)18(20)21-17-13-19(2)11-9-15(17)10-12-19;/h4-8,15-17H,3,9-13H2,1-2H3;1H/q+1;/p-1
InChIKeyXMRJVBJUGDLPIJ-UHFFFAOYSA-M
MW415.32 g/mol
LogP-0.03
Rot. Bonds4

About (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-phenylbutanoate iodide

(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-phenylbutanoate iodide (PubChem CID 3062211) has the molecular formula C18H26INO2 and a molecular weight of 415.32 g/mol. Its IUPAC name is (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-phenylbutanoate iodide.

Molecular Properties

Compound Name(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-phenylbutanoate iodide
PubChem CID3062211
Molecular FormulaC18H26INO2
Molecular Weight415.32 g/mol
Exact Mass415.10
IUPAC Name(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-phenylbutanoate iodide
SMILESCCC(C(=O)OC1C[N+]2(C)CCC1CC2)c1ccccc1.[I-]
InChIInChI=1S/C18H26NO2.HI/c1-3-16(14-7-5-4-6-8-14)18(20)21-17-13-19(2)11-9-15(17)10-12-19;/h4-8,15-17H,3,9-13H2,1-2H3;1H/q+1;/p-1
InChIKeyXMRJVBJUGDLPIJ-UHFFFAOYSA-M
XLogP-0.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-phenylbutanoate iodide?
The IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-phenylbutanoate iodide (CID 3062211) is (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-phenylbutanoate iodide.
What is the SMILES notation for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-phenylbutanoate iodide?
The canonical SMILES for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-phenylbutanoate iodide is CCC(C(=O)OC1C[N+]2(C)CCC1CC2)c1ccccc1.[I-].
What is the InChIKey of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-phenylbutanoate iodide?
The InChIKey is XMRJVBJUGDLPIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26NO2.HI/c1-3-16(14-7-5-4-6-8-14)18(20)21-17-13-19(2)11-9-15(17)10-12-19;/h4-8,15-17H,3,9-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-phenylbutanoate iodide?
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-phenylbutanoate iodide has a molecular weight of 415.32 g/mol, XLogP of -0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-phenylbutanoate iodide is sourced from PubChem (CID 3062211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).