1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium

C21H24N+ — CID 157467643

IUPAC1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium
SMILESCCc1ccc(C)c(-c2c3cc(C)ccc3cc(C)[n+]2C)c1
InChIInChI=1S/C21H24N/c1-6-17-9-8-15(3)19(13-17)21-20-11-14(2)7-10-18(20)12-16(4)22(21)5/h7-13H,6H2,1-5H3/q+1
InChIKeyYXHIUXHHNXDSFT-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.82
Rot. Bonds2

About 1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium

1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium (PubChem CID 157467643) has the molecular formula C21H24N+ and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium
PubChem CID157467643
Molecular FormulaC21H24N+
Molecular Weight290.43 g/mol
Exact Mass290.19
IUPAC Name1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium
SMILESCCc1ccc(C)c(-c2c3cc(C)ccc3cc(C)[n+]2C)c1
InChIInChI=1S/C21H24N/c1-6-17-9-8-15(3)19(13-17)21-20-11-14(2)7-10-18(20)12-16(4)22(21)5/h7-13H,6H2,1-5H3/q+1
InChIKeyYXHIUXHHNXDSFT-UHFFFAOYSA-N
XLogP4.82
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.82
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

1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 159986315
1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 159832674
6-cyclohexyl-4-deuterio-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158393531
2-ethyl-7-methylphenanthrene
CID 59758331
4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158724097
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
4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium
CID 161447353
2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)-6-(2-methylpropyl)isoquinolin-2-ium
CID 160920902
4-ethyl-1-methyl-2-(3-methylphenyl)benzene
CID 91311090
1,4-diethylbenzene;2,6-dimethylnaphthalene;methane;1,3,5-triethylbenzene
CID 157356063
1-(3,5-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium
CID 162030564
4-ethyl-1,2-dimethylbenzene;1,4-xylene
CID 142969887

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium?
The IUPAC name of 1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium (CID 157467643) is 1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium.
What is the SMILES notation for 1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium?
The canonical SMILES for 1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium is CCc1ccc(C)c(-c2c3cc(C)ccc3cc(C)[n+]2C)c1.
What is the InChIKey of 1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium?
The InChIKey is YXHIUXHHNXDSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N/c1-6-17-9-8-15(3)19(13-17)21-20-11-14(2)7-10-18(20)12-16(4)22(21)5/h7-13H,6H2,1-5H3/q+1.
What are the key properties of 1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium?
1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium has a molecular weight of 290.43 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium is sourced from PubChem (CID 157467643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).