6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium

C33H36N+ — CID 155638658

IUPAC6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium
SMILESCc1cc(-c2c(C)cccc2C)ccc1-c1c2ccc(C3CC4CCC3CC4)cc2cc[n+]1C
InChIInChI=1S/C33H36N/c1-21-6-5-7-22(2)32(21)28-13-14-29(23(3)18-28)33-30-15-12-26(20-27(30)16-17-34(33)4)31-19-24-8-10-25(31)11-9-24/h5-7,12-18,20,24-25,31H,8-11,19H2,1-4H3/q+1
InChIKeyQOQBCOFDNXSUAL-UHFFFAOYSA-N
MW446.66 g/mol
LogP8.22
Rot. Bonds3

About 6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium

6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium (PubChem CID 155638658) has the molecular formula C33H36N+ and a molecular weight of 446.66 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium
PubChem CID155638658
Molecular FormulaC33H36N+
Molecular Weight446.66 g/mol
Exact Mass446.28
IUPAC Name6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium
SMILESCc1cc(-c2c(C)cccc2C)ccc1-c1c2ccc(C3CC4CCC3CC4)cc2cc[n+]1C
InChIInChI=1S/C33H36N/c1-21-6-5-7-22(2)32(21)28-13-14-29(23(3)18-28)33-30-15-12-26(20-27(30)16-17-34(33)4)31-19-24-8-10-25(31)11-9-24/h5-7,12-18,20,24-25,31H,8-11,19H2,1-4H3/q+1
InChIKeyQOQBCOFDNXSUAL-UHFFFAOYSA-N
XLogP8.22
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium?
The IUPAC name of 6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium (CID 155638658) is 6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium.
What is the SMILES notation for 6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium?
The canonical SMILES for 6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium is Cc1cc(-c2c(C)cccc2C)ccc1-c1c2ccc(C3CC4CCC3CC4)cc2cc[n+]1C.
What is the InChIKey of 6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium?
The InChIKey is QOQBCOFDNXSUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N/c1-21-6-5-7-22(2)32(21)28-13-14-29(23(3)18-28)33-30-15-12-26(20-27(30)16-17-34(33)4)31-19-24-8-10-25(31)11-9-24/h5-7,12-18,20,24-25,31H,8-11,19H2,1-4H3/q+1.
What are the key properties of 6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium?
6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium has a molecular weight of 446.66 g/mol, XLogP of 8.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium is sourced from PubChem (CID 155638658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).