3-(5-ethyl-2-methylphenyl)-2-methyl-7-propan-2-ylisoquinolin-2-ium

C22H26N+ — CID 170405508

IUPAC3-(5-ethyl-2-methylphenyl)-2-methyl-7-propan-2-ylisoquinolin-2-ium
SMILESCCc1ccc(C)c(-c2cc3ccc(C(C)C)cc3c[n+]2C)c1
InChIInChI=1S/C22H26N/c1-6-17-8-7-16(4)21(11-17)22-13-19-10-9-18(15(2)3)12-20(19)14-23(22)5/h7-15H,6H2,1-5H3/q+1
InChIKeyKWYUXNVRHPYOHU-UHFFFAOYSA-N
MW304.46 g/mol
LogP5.33
Rot. Bonds3

About 3-(5-ethyl-2-methylphenyl)-2-methyl-7-propan-2-ylisoquinolin-2-ium

3-(5-ethyl-2-methylphenyl)-2-methyl-7-propan-2-ylisoquinolin-2-ium (PubChem CID 170405508) has the molecular formula C22H26N+ and a molecular weight of 304.46 g/mol. Its IUPAC name is 3-(5-ethyl-2-methylphenyl)-2-methyl-7-propan-2-ylisoquinolin-2-ium.

Molecular Properties

Compound Name3-(5-ethyl-2-methylphenyl)-2-methyl-7-propan-2-ylisoquinolin-2-ium
PubChem CID170405508
Molecular FormulaC22H26N+
Molecular Weight304.46 g/mol
Exact Mass304.21
IUPAC Name3-(5-ethyl-2-methylphenyl)-2-methyl-7-propan-2-ylisoquinolin-2-ium
SMILESCCc1ccc(C)c(-c2cc3ccc(C(C)C)cc3c[n+]2C)c1
InChIInChI=1S/C22H26N/c1-6-17-8-7-16(4)21(11-17)22-13-19-10-9-18(15(2)3)12-20(19)14-23(22)5/h7-15H,6H2,1-5H3/q+1
InChIKeyKWYUXNVRHPYOHU-UHFFFAOYSA-N
XLogP5.33
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.46
LogP ≤ 55.33
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

7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 170405523
6-ethyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170527695
3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 176592433
2-(4-ethyl-2-methylphenyl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 123587702
2-(5-ethyl-2-methylphenyl)-4-nitroso-6-(3-propan-2-ylphenyl)-1,3,5-triazine
CID 135158670
3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-phenyl-5-propan-2-ylpyridin-1-ium
CID 159913416
1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 155638897
ethane;1-ethyl-4-propan-2-ylbenzene
CID 145053715
2-[(4-ethylphenyl)methoxy]-1-methyl-4-propan-2-ylbenzene
CID 81005543
1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium
CID 158625991
2,6-di(propan-2-yl)naphthalene;ethane
CID 142320223
4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158724097

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2-methylphenyl)-2-methyl-7-propan-2-ylisoquinolin-2-ium?
The IUPAC name of 3-(5-ethyl-2-methylphenyl)-2-methyl-7-propan-2-ylisoquinolin-2-ium (CID 170405508) is 3-(5-ethyl-2-methylphenyl)-2-methyl-7-propan-2-ylisoquinolin-2-ium.
What is the SMILES notation for 3-(5-ethyl-2-methylphenyl)-2-methyl-7-propan-2-ylisoquinolin-2-ium?
The canonical SMILES for 3-(5-ethyl-2-methylphenyl)-2-methyl-7-propan-2-ylisoquinolin-2-ium is CCc1ccc(C)c(-c2cc3ccc(C(C)C)cc3c[n+]2C)c1.
What is the InChIKey of 3-(5-ethyl-2-methylphenyl)-2-methyl-7-propan-2-ylisoquinolin-2-ium?
The InChIKey is KWYUXNVRHPYOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N/c1-6-17-8-7-16(4)21(11-17)22-13-19-10-9-18(15(2)3)12-20(19)14-23(22)5/h7-15H,6H2,1-5H3/q+1.
What are the key properties of 3-(5-ethyl-2-methylphenyl)-2-methyl-7-propan-2-ylisoquinolin-2-ium?
3-(5-ethyl-2-methylphenyl)-2-methyl-7-propan-2-ylisoquinolin-2-ium has a molecular weight of 304.46 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2-methylphenyl)-2-methyl-7-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 170405508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).