6-(2-bicyclo[2.2.2]octanyl)-1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium

C30H38N+ — CID 155638773

IUPAC6-(2-bicyclo[2.2.2]octanyl)-1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1cc(C(C)(C)C)cc(-c2c3ccc(C4CC5CCC4CC5)cc3cc[n+]2C)c1C
InChIInChI=1S/C30H38N/c1-19-15-25(30(3,4)5)18-27(20(19)2)29-26-12-11-23(17-24(26)13-14-31(29)6)28-16-21-7-9-22(28)10-8-21/h11-15,17-18,21-22,28H,7-10,16H2,1-6H3/q+1
InChIKeyQNNFBTXZWOINNX-UHFFFAOYSA-N
MW412.64 g/mol
LogP7.54
Rot. Bonds2

About 6-(2-bicyclo[2.2.2]octanyl)-1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium

6-(2-bicyclo[2.2.2]octanyl)-1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium (PubChem CID 155638773) has the molecular formula C30H38N+ and a molecular weight of 412.64 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.2]octanyl)-1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.2]octanyl)-1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium
PubChem CID155638773
Molecular FormulaC30H38N+
Molecular Weight412.64 g/mol
Exact Mass412.30
IUPAC Name6-(2-bicyclo[2.2.2]octanyl)-1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1cc(C(C)(C)C)cc(-c2c3ccc(C4CC5CCC4CC5)cc3cc[n+]2C)c1C
InChIInChI=1S/C30H38N/c1-19-15-25(30(3,4)5)18-27(20(19)2)29-26-12-11-23(17-24(26)13-14-31(29)6)28-16-21-7-9-22(28)10-8-21/h11-15,17-18,21-22,28H,7-10,16H2,1-6H3/q+1
InChIKeyQNNFBTXZWOINNX-UHFFFAOYSA-N
XLogP7.54
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 57.54
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-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium?
The IUPAC name of 6-(2-bicyclo[2.2.2]octanyl)-1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium (CID 155638773) is 6-(2-bicyclo[2.2.2]octanyl)-1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 6-(2-bicyclo[2.2.2]octanyl)-1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 6-(2-bicyclo[2.2.2]octanyl)-1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium is Cc1cc(C(C)(C)C)cc(-c2c3ccc(C4CC5CCC4CC5)cc3cc[n+]2C)c1C.
What is the InChIKey of 6-(2-bicyclo[2.2.2]octanyl)-1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium?
The InChIKey is QNNFBTXZWOINNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N/c1-19-15-25(30(3,4)5)18-27(20(19)2)29-26-12-11-23(17-24(26)13-14-31(29)6)28-16-21-7-9-22(28)10-8-21/h11-15,17-18,21-22,28H,7-10,16H2,1-6H3/q+1.
What are the key properties of 6-(2-bicyclo[2.2.2]octanyl)-1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium?
6-(2-bicyclo[2.2.2]octanyl)-1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium has a molecular weight of 412.64 g/mol, XLogP of 7.54, 2 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-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 155638773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).