1-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-ium

C30H29N2+ — CID 170393501

IUPAC1-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-ium
SMILESCc1c(-c2nccc3ccccc23)cc(C(C)(C)C)cc1-[n+]1c(C)ccc2ccccc21
InChIInChI=1S/C30H29N2/c1-20-14-15-23-11-7-9-13-27(23)32(20)28-19-24(30(3,4)5)18-26(21(28)2)29-25-12-8-6-10-22(25)16-17-31-29/h6-19H,1-5H3/q+1
InChIKeyZKGDYMVENXLELX-UHFFFAOYSA-N
MW417.58 g/mol
LogP7.25
Rot. Bonds2

About 1-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-ium

1-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-ium (PubChem CID 170393501) has the molecular formula C30H29N2+ and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-ium.

Molecular Properties

Compound Name1-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-ium
PubChem CID170393501
Molecular FormulaC30H29N2+
Molecular Weight417.58 g/mol
Exact Mass417.23
IUPAC Name1-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-ium
SMILESCc1c(-c2nccc3ccccc23)cc(C(C)(C)C)cc1-[n+]1c(C)ccc2ccccc21
InChIInChI=1S/C30H29N2/c1-20-14-15-23-11-7-9-13-27(23)32(20)28-19-24(30(3,4)5)18-26(21(28)2)29-25-12-8-6-10-22(25)16-17-31-29/h6-19H,1-5H3/q+1
InChIKeyZKGDYMVENXLELX-UHFFFAOYSA-N
XLogP7.25
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-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-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-ium?
The IUPAC name of 1-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-ium (CID 170393501) is 1-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-ium.
What is the SMILES notation for 1-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-ium?
The canonical SMILES for 1-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-ium is Cc1c(-c2nccc3ccccc23)cc(C(C)(C)C)cc1-[n+]1c(C)ccc2ccccc21.
What is the InChIKey of 1-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-ium?
The InChIKey is ZKGDYMVENXLELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N2/c1-20-14-15-23-11-7-9-13-27(23)32(20)28-19-24(30(3,4)5)18-26(21(28)2)29-25-12-8-6-10-22(25)16-17-31-29/h6-19H,1-5H3/q+1.
What are the key properties of 1-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-ium?
1-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-ium has a molecular weight of 417.58 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-ium is sourced from PubChem (CID 170393501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).