7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium

C21H24N+ — CID 170405523

IUPAC7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium
SMILESCCc1ccc(-c2cc3ccc(CC)cc3c[n+]2C)c(C)c1
InChIInChI=1S/C21H24N/c1-5-16-8-10-20(15(3)11-16)21-13-18-9-7-17(6-2)12-19(18)14-22(21)4/h7-14H,5-6H2,1-4H3/q+1
InChIKeyUUAZAVPVSPRKRL-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.76
Rot. Bonds3

About 7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium

7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium (PubChem CID 170405523) has the molecular formula C21H24N+ and a molecular weight of 290.43 g/mol. Its IUPAC name is 7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium
PubChem CID170405523
Molecular FormulaC21H24N+
Molecular Weight290.43 g/mol
Exact Mass290.19
IUPAC Name7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium
SMILESCCc1ccc(-c2cc3ccc(CC)cc3c[n+]2C)c(C)c1
InChIInChI=1S/C21H24N/c1-5-16-8-10-20(15(3)11-16)21-13-18-9-7-17(6-2)12-19(18)14-22(21)4/h7-14H,5-6H2,1-4H3/q+1
InChIKeyUUAZAVPVSPRKRL-UHFFFAOYSA-N
XLogP4.76
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.76
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

6-ethyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170527695
3-(5-ethyl-2-methylphenyl)-2-methyl-7-propan-2-ylisoquinolin-2-ium
CID 170405508
2-(4-ethyl-2-methylphenyl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 123587702
2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium
CID 123231632
3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 176592433
2-ethyl-6-fluoronaphthalene
CID 58787061
6-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 166501206
1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 157406942
ethane;2-ethylnaphthalene
CID 90684887
trimethyl-[1-methyl-6-[2-methyl-4-(2-methylpropyl)phenyl]-4-propan-2-ylpyridin-1-ium-3-yl]germane
CID 159056886
2-methyl-3-(6-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)isoquinolin-2-ium
CID 176787840
[4-(4-ethylphenyl)-3-methylphenyl]methanamine
CID 66481033

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The IUPAC name of 7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium (CID 170405523) is 7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium is CCc1ccc(-c2cc3ccc(CC)cc3c[n+]2C)c(C)c1.
What is the InChIKey of 7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The InChIKey is UUAZAVPVSPRKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N/c1-5-16-8-10-20(15(3)11-16)21-13-18-9-7-17(6-2)12-19(18)14-22(21)4/h7-14H,5-6H2,1-4H3/q+1.
What are the key properties of 7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium has a molecular weight of 290.43 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 170405523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).