2-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-3-methylquinoxaline

C30H30N3+ — CID 170394895

IUPAC2-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-3-methylquinoxaline
SMILESCc1nc2ccccc2nc1-c1cc(C(C)(C)C)cc(-[n+]2c(C)ccc3ccccc32)c1C
InChIInChI=1S/C30H30N3/c1-19-15-16-22-11-7-10-14-27(22)33(19)28-18-23(30(4,5)6)17-24(20(28)2)29-21(3)31-25-12-8-9-13-26(25)32-29/h7-18H,1-6H3/q+1
InChIKeyLHZKRDFNRASQBL-UHFFFAOYSA-N
MW432.59 g/mol
LogP6.95
Rot. Bonds2

About 2-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-3-methylquinoxaline

2-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-3-methylquinoxaline (PubChem CID 170394895) has the molecular formula C30H30N3+ and a molecular weight of 432.59 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-3-methylquinoxaline.

Molecular Properties

Compound Name2-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-3-methylquinoxaline
PubChem CID170394895
Molecular FormulaC30H30N3+
Molecular Weight432.59 g/mol
Exact Mass432.24
IUPAC Name2-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-3-methylquinoxaline
SMILESCc1nc2ccccc2nc1-c1cc(C(C)(C)C)cc(-[n+]2c(C)ccc3ccccc32)c1C
InChIInChI=1S/C30H30N3/c1-19-15-16-22-11-7-10-14-27(22)33(19)28-18-23(30(4,5)6)17-24(20(28)2)29-21(3)31-25-12-8-9-13-26(25)32-29/h7-18H,1-6H3/q+1
InChIKeyLHZKRDFNRASQBL-UHFFFAOYSA-N
XLogP6.95
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-3-methylquinoxaline 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 2-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-3-methylquinoxaline?
The IUPAC name of 2-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-3-methylquinoxaline (CID 170394895) is 2-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-3-methylquinoxaline.
What is the SMILES notation for 2-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-3-methylquinoxaline?
The canonical SMILES for 2-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-3-methylquinoxaline is Cc1nc2ccccc2nc1-c1cc(C(C)(C)C)cc(-[n+]2c(C)ccc3ccccc32)c1C.
What is the InChIKey of 2-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-3-methylquinoxaline?
The InChIKey is LHZKRDFNRASQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N3/c1-19-15-16-22-11-7-10-14-27(22)33(19)28-18-23(30(4,5)6)17-24(20(28)2)29-21(3)31-25-12-8-9-13-26(25)32-29/h7-18H,1-6H3/q+1.
What are the key properties of 2-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-3-methylquinoxaline?
2-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-3-methylquinoxaline has a molecular weight of 432.59 g/mol, XLogP of 6.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-3-methylquinoxaline is sourced from PubChem (CID 170394895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).