1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium

C31H36N+ — CID 155638811

IUPAC1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
SMILESCc1c(-c2c3ccc(-c4ccccc4)cc3cc[n+]2C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C31H36N/c1-21-27(19-25(30(2,3)4)20-28(21)31(5,6)7)29-26-15-14-23(22-12-10-9-11-13-22)18-24(26)16-17-32(29)8/h9-20H,1-8H3/q+1
InChIKeyJQVGYOVMMKQVQD-UHFFFAOYSA-N
MW422.64 g/mol
LogP7.90
Rot. Bonds2

About 1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium

1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium (PubChem CID 155638811) has the molecular formula C31H36N+ and a molecular weight of 422.64 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
PubChem CID155638811
Molecular FormulaC31H36N+
Molecular Weight422.64 g/mol
Exact Mass422.28
IUPAC Name1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
SMILESCc1c(-c2c3ccc(-c4ccccc4)cc3cc[n+]2C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C31H36N/c1-21-27(19-25(30(2,3)4)20-28(21)31(5,6)7)29-26-15-14-23(22-12-10-9-11-13-22)18-24(26)16-17-32(29)8/h9-20H,1-8H3/q+1
InChIKeyJQVGYOVMMKQVQD-UHFFFAOYSA-N
XLogP7.90
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium?
The IUPAC name of 1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium (CID 155638811) is 1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium.
What is the SMILES notation for 1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium?
The canonical SMILES for 1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium is Cc1c(-c2c3ccc(-c4ccccc4)cc3cc[n+]2C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium?
The InChIKey is JQVGYOVMMKQVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N/c1-21-27(19-25(30(2,3)4)20-28(21)31(5,6)7)29-26-15-14-23(22-12-10-9-11-13-22)18-24(26)16-17-32(29)8/h9-20H,1-8H3/q+1.
What are the key properties of 1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium?
1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium has a molecular weight of 422.64 g/mol, XLogP of 7.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium is sourced from PubChem (CID 155638811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).