5-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpentanenitrile iodide

C32H35IN2O2 — CID 25118239

IUPAC5-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpentanenitrile iodide
SMILESC[N+]1(CCc2ccc3c(c2)OCO3)CC2C(CCCC(C#N)(c3ccccc3)c3ccccc3)C2C1.[I-]
InChIInChI=1S/C32H35N2O2.HI/c1-34(18-16-24-14-15-30-31(19-24)36-23-35-30)20-28-27(29(28)21-34)13-8-17-32(22-33,25-9-4-2-5-10-25)26-11-6-3-7-12-26;/h2-7,9-12,14-15,19,27-29H,8,13,16-18,20-21,23H2,1H3;1H/q+1;/p-1
InChIKeyVQMYQVBJFPCVQF-UHFFFAOYSA-M
MW606.55 g/mol
LogP2.96
Rot. Bonds9

About 5-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpentanenitrile iodide

5-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpentanenitrile iodide (PubChem CID 25118239) has the molecular formula C32H35IN2O2 and a molecular weight of 606.55 g/mol. Its IUPAC name is 5-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpentanenitrile iodide.

Molecular Properties

Compound Name5-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpentanenitrile iodide
PubChem CID25118239
Molecular FormulaC32H35IN2O2
Molecular Weight606.55 g/mol
Exact Mass606.17
IUPAC Name5-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpentanenitrile iodide
SMILESC[N+]1(CCc2ccc3c(c2)OCO3)CC2C(CCCC(C#N)(c3ccccc3)c3ccccc3)C2C1.[I-]
InChIInChI=1S/C32H35N2O2.HI/c1-34(18-16-24-14-15-30-31(19-24)36-23-35-30)20-28-27(29(28)21-34)13-8-17-32(22-33,25-9-4-2-5-10-25)26-11-6-3-7-12-26;/h2-7,9-12,14-15,19,27-29H,8,13,16-18,20-21,23H2,1H3;1H/q+1;/p-1
InChIKeyVQMYQVBJFPCVQF-UHFFFAOYSA-M
XLogP2.96
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.55
LogP ≤ 52.96
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 5-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpentanenitrile iodide?
The IUPAC name of 5-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpentanenitrile iodide (CID 25118239) is 5-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpentanenitrile iodide.
What is the SMILES notation for 5-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpentanenitrile iodide?
The canonical SMILES for 5-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpentanenitrile iodide is C[N+]1(CCc2ccc3c(c2)OCO3)CC2C(CCCC(C#N)(c3ccccc3)c3ccccc3)C2C1.[I-].
What is the InChIKey of 5-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpentanenitrile iodide?
The InChIKey is VQMYQVBJFPCVQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H35N2O2.HI/c1-34(18-16-24-14-15-30-31(19-24)36-23-35-30)20-28-27(29(28)21-34)13-8-17-32(22-33,25-9-4-2-5-10-25)26-11-6-3-7-12-26;/h2-7,9-12,14-15,19,27-29H,8,13,16-18,20-21,23H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpentanenitrile iodide?
5-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpentanenitrile iodide has a molecular weight of 606.55 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpentanenitrile iodide is sourced from PubChem (CID 25118239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).