1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium

C24H30N+ — CID 155638897

IUPAC1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
SMILESCCc1cc(CC)c(C)c(-c2c3ccc(C(C)C)cc3cc[n+]2C)c1
InChIInChI=1S/C24H30N/c1-7-18-13-19(8-2)17(5)23(14-18)24-22-10-9-20(16(3)4)15-21(22)11-12-25(24)6/h9-16H,7-8H2,1-6H3/q+1
InChIKeyMWXHCHJIGYYATG-UHFFFAOYSA-N
MW332.51 g/mol
LogP5.89
Rot. Bonds4

About 1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium

1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium (PubChem CID 155638897) has the molecular formula C24H30N+ and a molecular weight of 332.51 g/mol. Its IUPAC name is 1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
PubChem CID155638897
Molecular FormulaC24H30N+
Molecular Weight332.51 g/mol
Exact Mass332.24
IUPAC Name1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
SMILESCCc1cc(CC)c(C)c(-c2c3ccc(C(C)C)cc3cc[n+]2C)c1
InChIInChI=1S/C24H30N/c1-7-18-13-19(8-2)17(5)23(14-18)24-22-10-9-20(16(3)4)15-21(22)11-12-25(24)6/h9-16H,7-8H2,1-6H3/q+1
InChIKeyMWXHCHJIGYYATG-UHFFFAOYSA-N
XLogP5.89
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638527
2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium
CID 155638091
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639
1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 169300962
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium
CID 166054849
diethyl-[2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane
CID 155638289
4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium
CID 161447353
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
tert-butyl-diethyl-[1-(5-ethyl-2,3,4-trimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]silane
CID 155637750
[1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methylisoquinolin-2-ium-6-yl]-tris(2-methylpropyl)silane
CID 155637578
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
1-(3,5-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium
CID 162030564

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
The IUPAC name of 1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium (CID 155638897) is 1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium.
What is the SMILES notation for 1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
The canonical SMILES for 1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium is CCc1cc(CC)c(C)c(-c2c3ccc(C(C)C)cc3cc[n+]2C)c1.
What is the InChIKey of 1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
The InChIKey is MWXHCHJIGYYATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N/c1-7-18-13-19(8-2)17(5)23(14-18)24-22-10-9-20(16(3)4)15-21(22)11-12-25(24)6/h9-16H,7-8H2,1-6H3/q+1.
What are the key properties of 1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium has a molecular weight of 332.51 g/mol, XLogP of 5.89, 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)-2-methyl-6-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 155638897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).