8,8-dimethyl-3,3-diphenyl-1,4-dioxa-8-azoniaspiro[4.5]decan-2-one iodide

C21H24INO3 — CID 12872436

IUPAC8,8-dimethyl-3,3-diphenyl-1,4-dioxa-8-azoniaspiro[4.5]decan-2-one iodide
SMILESC[N+]1(C)CCC2(CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O2.[I-]
InChIInChI=1S/C21H24NO3.HI/c1-22(2)15-13-20(14-16-22)24-19(23)21(25-20,17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12H,13-16H2,1-2H3;1H/q+1;/p-1
InChIKeyFBPHTHKZWFXRBN-UHFFFAOYSA-M
MW465.33 g/mol
LogP0.07
Rot. Bonds2

About 8,8-dimethyl-3,3-diphenyl-1,4-dioxa-8-azoniaspiro[4.5]decan-2-one iodide

8,8-dimethyl-3,3-diphenyl-1,4-dioxa-8-azoniaspiro[4.5]decan-2-one iodide (PubChem CID 12872436) has the molecular formula C21H24INO3 and a molecular weight of 465.33 g/mol. Its IUPAC name is 8,8-dimethyl-3,3-diphenyl-1,4-dioxa-8-azoniaspiro[4.5]decan-2-one iodide.

Molecular Properties

Compound Name8,8-dimethyl-3,3-diphenyl-1,4-dioxa-8-azoniaspiro[4.5]decan-2-one iodide
PubChem CID12872436
Molecular FormulaC21H24INO3
Molecular Weight465.33 g/mol
Exact Mass465.08
IUPAC Name8,8-dimethyl-3,3-diphenyl-1,4-dioxa-8-azoniaspiro[4.5]decan-2-one iodide
SMILESC[N+]1(C)CCC2(CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O2.[I-]
InChIInChI=1S/C21H24NO3.HI/c1-22(2)15-13-20(14-16-22)24-19(23)21(25-20,17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12H,13-16H2,1-2H3;1H/q+1;/p-1
InChIKeyFBPHTHKZWFXRBN-UHFFFAOYSA-M
XLogP0.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 50.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-3,3-diphenyl-1,4-dioxa-8-azoniaspiro[4.5]decan-2-one iodide?
The IUPAC name of 8,8-dimethyl-3,3-diphenyl-1,4-dioxa-8-azoniaspiro[4.5]decan-2-one iodide (CID 12872436) is 8,8-dimethyl-3,3-diphenyl-1,4-dioxa-8-azoniaspiro[4.5]decan-2-one iodide.
What is the SMILES notation for 8,8-dimethyl-3,3-diphenyl-1,4-dioxa-8-azoniaspiro[4.5]decan-2-one iodide?
The canonical SMILES for 8,8-dimethyl-3,3-diphenyl-1,4-dioxa-8-azoniaspiro[4.5]decan-2-one iodide is C[N+]1(C)CCC2(CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O2.[I-].
What is the InChIKey of 8,8-dimethyl-3,3-diphenyl-1,4-dioxa-8-azoniaspiro[4.5]decan-2-one iodide?
The InChIKey is FBPHTHKZWFXRBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24NO3.HI/c1-22(2)15-13-20(14-16-22)24-19(23)21(25-20,17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12H,13-16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 8,8-dimethyl-3,3-diphenyl-1,4-dioxa-8-azoniaspiro[4.5]decan-2-one iodide?
8,8-dimethyl-3,3-diphenyl-1,4-dioxa-8-azoniaspiro[4.5]decan-2-one iodide has a molecular weight of 465.33 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-3,3-diphenyl-1,4-dioxa-8-azoniaspiro[4.5]decan-2-one iodide is sourced from PubChem (CID 12872436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).