2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium

C25H32N+ — CID 123915658

IUPAC2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
SMILESCc1cc(C)c(C)c(-c2c3cc(C(C)C)c(C(C)C)cc3cc[n+]2C)c1
InChIInChI=1S/C25H32N/c1-15(2)21-13-20-9-10-26(8)25(24(20)14-22(21)16(3)4)23-12-17(5)11-18(6)19(23)7/h9-16H,1-8H3/q+1
InChIKeyZNMYXUOAIDWGFG-UHFFFAOYSA-N
MW346.54 g/mol
LogP6.50
Rot. Bonds3

About 2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium

2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium (PubChem CID 123915658) has the molecular formula C25H32N+ and a molecular weight of 346.54 g/mol. Its IUPAC name is 2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
PubChem CID123915658
Molecular FormulaC25H32N+
Molecular Weight346.54 g/mol
Exact Mass346.25
IUPAC Name2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
SMILESCc1cc(C)c(C)c(-c2c3cc(C(C)C)c(C(C)C)cc3cc[n+]2C)c1
InChIInChI=1S/C25H32N/c1-15(2)21-13-20-9-10-26(8)25(24(20)14-22(21)16(3)4)23-12-17(5)11-18(6)19(23)7/h9-16H,1-8H3/q+1
InChIKeyZNMYXUOAIDWGFG-UHFFFAOYSA-N
XLogP6.50
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-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

7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium
CID 176592451
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium
CID 166054842
6-(2-deuteriopropan-2-yl)-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 162213630
6-methyl-7-(2,3,5-trimethylphenyl)furo[2,3-c]pyridin-6-ium
CID 166501216
cyclopropyl-dimethyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637695
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium
CID 166054849
2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171458982
triethyl-[3-methyl-4-(2,3,5-trimethylphenyl)benzo[f]isoquinolin-3-ium-8-yl]silane
CID 166015601
2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile
CID 166054833
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638456
2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638527

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
The IUPAC name of 2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium (CID 123915658) is 2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
The canonical SMILES for 2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium is Cc1cc(C)c(C)c(-c2c3cc(C(C)C)c(C(C)C)cc3cc[n+]2C)c1.
What is the InChIKey of 2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
The InChIKey is ZNMYXUOAIDWGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N/c1-15(2)21-13-20-9-10-26(8)25(24(20)14-22(21)16(3)4)23-12-17(5)11-18(6)19(23)7/h9-16H,1-8H3/q+1.
What are the key properties of 2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium has a molecular weight of 346.54 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 123915658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).