3-(8-hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide

C29H37BrN2 — CID 11431873

IUPAC3-(8-hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide
SMILESC=CCCCC[N+]1(C)C2CCC1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C29H37N2.BrH/c1-3-4-5-12-19-31(2)27-17-18-28(31)21-24(20-27)22-29(23-30,25-13-8-6-9-14-25)26-15-10-7-11-16-26;/h3,6-11,13-16,24,27-28H,1,4-5,12,17-22H2,2H3;1H/q+1;/p-1
InChIKeyRUFDCRHFGITFQH-UHFFFAOYSA-M
MW493.53 g/mol
LogP3.63
Rot. Bonds9

About 3-(8-hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide

3-(8-hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide (PubChem CID 11431873) has the molecular formula C29H37BrN2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 3-(8-hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide.

Molecular Properties

Compound Name3-(8-hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide
PubChem CID11431873
Molecular FormulaC29H37BrN2
Molecular Weight493.53 g/mol
Exact Mass492.21
IUPAC Name3-(8-hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide
SMILESC=CCCCC[N+]1(C)C2CCC1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C29H37N2.BrH/c1-3-4-5-12-19-31(2)27-17-18-28(31)21-24(20-27)22-29(23-30,25-13-8-6-9-14-25)26-15-10-7-11-16-26;/h3,6-11,13-16,24,27-28H,1,4-5,12,17-22H2,2H3;1H/q+1;/p-1
InChIKeyRUFDCRHFGITFQH-UHFFFAOYSA-M
XLogP3.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(8-hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide?
The IUPAC name of 3-(8-hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide (CID 11431873) is 3-(8-hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide.
What is the SMILES notation for 3-(8-hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide?
The canonical SMILES for 3-(8-hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide is C=CCCCC[N+]1(C)C2CCC1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-].
What is the InChIKey of 3-(8-hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide?
The InChIKey is RUFDCRHFGITFQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H37N2.BrH/c1-3-4-5-12-19-31(2)27-17-18-28(31)21-24(20-27)22-29(23-30,25-13-8-6-9-14-25)26-15-10-7-11-16-26;/h3,6-11,13-16,24,27-28H,1,4-5,12,17-22H2,2H3;1H/q+1;/p-1.
What are the key properties of 3-(8-hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide?
3-(8-hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide has a molecular weight of 493.53 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide is sourced from PubChem (CID 11431873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).