2-(3-tert-butyl-5-methylphenyl)isoquinolin-2-ium

C20H22N+ — CID 170395308

IUPAC2-(3-tert-butyl-5-methylphenyl)isoquinolin-2-ium
SMILESCc1cc(-[n+]2ccc3ccccc3c2)cc(C(C)(C)C)c1
InChIInChI=1S/C20H22N/c1-15-11-18(20(2,3)4)13-19(12-15)21-10-9-16-7-5-6-8-17(16)14-21/h5-14H,1-4H3/q+1
InChIKeyYCPDRHQOCNLCQZ-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.72
Rot. Bonds1

About 2-(3-tert-butyl-5-methylphenyl)isoquinolin-2-ium

2-(3-tert-butyl-5-methylphenyl)isoquinolin-2-ium (PubChem CID 170395308) has the molecular formula C20H22N+ and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-(3-tert-butyl-5-methylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name2-(3-tert-butyl-5-methylphenyl)isoquinolin-2-ium
PubChem CID170395308
Molecular FormulaC20H22N+
Molecular Weight276.40 g/mol
Exact Mass276.17
IUPAC Name2-(3-tert-butyl-5-methylphenyl)isoquinolin-2-ium
SMILESCc1cc(-[n+]2ccc3ccccc3c2)cc(C(C)(C)C)c1
InChIInChI=1S/C20H22N/c1-15-11-18(20(2,3)4)13-19(12-15)21-10-9-16-7-5-6-8-17(16)14-21/h5-14H,1-4H3/q+1
InChIKeyYCPDRHQOCNLCQZ-UHFFFAOYSA-N
XLogP4.72
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-5-methylphenyl)isoquinolin-2-ium?
The IUPAC name of 2-(3-tert-butyl-5-methylphenyl)isoquinolin-2-ium (CID 170395308) is 2-(3-tert-butyl-5-methylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 2-(3-tert-butyl-5-methylphenyl)isoquinolin-2-ium?
The canonical SMILES for 2-(3-tert-butyl-5-methylphenyl)isoquinolin-2-ium is Cc1cc(-[n+]2ccc3ccccc3c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-(3-tert-butyl-5-methylphenyl)isoquinolin-2-ium?
The InChIKey is YCPDRHQOCNLCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N/c1-15-11-18(20(2,3)4)13-19(12-15)21-10-9-16-7-5-6-8-17(16)14-21/h5-14H,1-4H3/q+1.
What are the key properties of 2-(3-tert-butyl-5-methylphenyl)isoquinolin-2-ium?
2-(3-tert-butyl-5-methylphenyl)isoquinolin-2-ium has a molecular weight of 276.40 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-5-methylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 170395308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).