1-(3,5-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium

C27H36N+ — CID 162030564

IUPAC1-(3,5-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium
SMILESCCc1cc(CC)c(C)c(-c2c3ccc(CC(C)(C)C)cc3cc(C)[n+]2C)c1
InChIInChI=1S/C27H36N/c1-9-20-14-22(10-2)19(4)25(16-20)26-24-12-11-21(17-27(5,6)7)15-23(24)13-18(3)28(26)8/h11-16H,9-10,17H2,1-8H3/q+1
InChIKeyITJJPZDJIHIPID-UHFFFAOYSA-N
MW374.59 g/mol
LogP6.66
Rot. Bonds4

About 1-(3,5-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium

1-(3,5-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium (PubChem CID 162030564) has the molecular formula C27H36N+ and a molecular weight of 374.59 g/mol. Its IUPAC name is 1-(3,5-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(3,5-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium
PubChem CID162030564
Molecular FormulaC27H36N+
Molecular Weight374.59 g/mol
Exact Mass374.28
IUPAC Name1-(3,5-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium
SMILESCCc1cc(CC)c(C)c(-c2c3ccc(CC(C)(C)C)cc3cc(C)[n+]2C)c1
InChIInChI=1S/C27H36N/c1-9-20-14-22(10-2)19(4)25(16-20)26-24-12-11-21(17-27(5,6)7)15-23(24)13-18(3)28(26)8/h11-16H,9-10,17H2,1-8H3/q+1
InChIKeyITJJPZDJIHIPID-UHFFFAOYSA-N
XLogP6.66
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 56.66
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-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-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

Related Compounds

4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium
CID 161447353
1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 155638897
6-cyclopentyl-1-(3,5-diethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium;6-cyclopentyl-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;6-cyclopentyl-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-cyclopentyl-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158411713
3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 160742303
1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 157467643
1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium
CID 158952542
1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium
CID 155638467
2,7-bis(2,2-dimethylpropyl)naphthalene
CID 147176407
2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)-6-(2-methylpropyl)isoquinolin-2-ium
CID 160920902
6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
CID 155639193
3-deuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium;6-(2,2-dimethylpropyl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane
CID 157066707
1,3,7-triethylnaphthalene
CID 71445350

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium?
The IUPAC name of 1-(3,5-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium (CID 162030564) is 1-(3,5-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium.
What is the SMILES notation for 1-(3,5-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium?
The canonical SMILES for 1-(3,5-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium is CCc1cc(CC)c(C)c(-c2c3ccc(CC(C)(C)C)cc3cc(C)[n+]2C)c1.
What is the InChIKey of 1-(3,5-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium?
The InChIKey is ITJJPZDJIHIPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N/c1-9-20-14-22(10-2)19(4)25(16-20)26-24-12-11-21(17-27(5,6)7)15-23(24)13-18(3)28(26)8/h11-16H,9-10,17H2,1-8H3/q+1.
What are the key properties of 1-(3,5-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium?
1-(3,5-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium has a molecular weight of 374.59 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium is sourced from PubChem (CID 162030564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).