6-(2-bicyclo[2.2.1]heptanyl)-1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium

C28H34N+ — CID 155638564

IUPAC6-(2-bicyclo[2.2.1]heptanyl)-1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1ccc(C(C)(C)C)cc1-c1c2ccc(C3CC4CCC3C4)cc2cc[n+]1C
InChIInChI=1S/C28H34N/c1-18-6-10-23(28(2,3)4)17-25(18)27-24-11-9-21(16-22(24)12-13-29(27)5)26-15-19-7-8-20(26)14-19/h6,9-13,16-17,19-20,26H,7-8,14-15H2,1-5H3/q+1
InChIKeyIDQYGLNYNQFPND-UHFFFAOYSA-N
MW384.59 g/mol
LogP6.84
Rot. Bonds2

About 6-(2-bicyclo[2.2.1]heptanyl)-1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium

6-(2-bicyclo[2.2.1]heptanyl)-1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium (PubChem CID 155638564) has the molecular formula C28H34N+ and a molecular weight of 384.59 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]heptanyl)-1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.1]heptanyl)-1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
PubChem CID155638564
Molecular FormulaC28H34N+
Molecular Weight384.59 g/mol
Exact Mass384.27
IUPAC Name6-(2-bicyclo[2.2.1]heptanyl)-1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1ccc(C(C)(C)C)cc1-c1c2ccc(C3CC4CCC3C4)cc2cc[n+]1C
InChIInChI=1S/C28H34N/c1-18-6-10-23(28(2,3)4)17-25(18)27-24-11-9-21(16-22(24)12-13-29(27)5)26-15-19-7-8-20(26)14-19/h6,9-13,16-17,19-20,26H,7-8,14-15H2,1-5H3/q+1
InChIKeyIDQYGLNYNQFPND-UHFFFAOYSA-N
XLogP6.84
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.59
LogP ≤ 56.84
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[2.2.1]heptanyl)-1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The IUPAC name of 6-(2-bicyclo[2.2.1]heptanyl)-1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium (CID 155638564) is 6-(2-bicyclo[2.2.1]heptanyl)-1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 6-(2-bicyclo[2.2.1]heptanyl)-1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 6-(2-bicyclo[2.2.1]heptanyl)-1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium is Cc1ccc(C(C)(C)C)cc1-c1c2ccc(C3CC4CCC3C4)cc2cc[n+]1C.
What is the InChIKey of 6-(2-bicyclo[2.2.1]heptanyl)-1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The InChIKey is IDQYGLNYNQFPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N/c1-18-6-10-23(28(2,3)4)17-25(18)27-24-11-9-21(16-22(24)12-13-29(27)5)26-15-19-7-8-20(26)14-19/h6,9-13,16-17,19-20,26H,7-8,14-15H2,1-5H3/q+1.
What are the key properties of 6-(2-bicyclo[2.2.1]heptanyl)-1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
6-(2-bicyclo[2.2.1]heptanyl)-1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium has a molecular weight of 384.59 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.1]heptanyl)-1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 155638564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).