2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium

C20H18NS+ — CID 155638438

IUPAC2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
SMILESCc1ccc2c(-c3cc4sccc4cc3C)[n+](C)ccc2c1
InChIInChI=1S/C20H18NS/c1-13-4-5-17-15(10-13)6-8-21(3)20(17)18-12-19-16(7-9-22-19)11-14(18)2/h4-12H,1-3H3/q+1
InChIKeyQOUDNWRYNSHYCO-UHFFFAOYSA-N
MW304.44 g/mol
LogP5.16
Rot. Bonds1

About 2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium

2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium (PubChem CID 155638438) has the molecular formula C20H18NS+ and a molecular weight of 304.44 g/mol. Its IUPAC name is 2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
PubChem CID155638438
Molecular FormulaC20H18NS+
Molecular Weight304.44 g/mol
Exact Mass304.12
IUPAC Name2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
SMILESCc1ccc2c(-c3cc4sccc4cc3C)[n+](C)ccc2c1
InChIInChI=1S/C20H18NS/c1-13-4-5-17-15(10-13)6-8-21(3)20(17)18-12-19-16(7-9-22-19)11-14(18)2/h4-12H,1-3H3/q+1
InChIKeyQOUDNWRYNSHYCO-UHFFFAOYSA-N
XLogP5.16
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.44
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
CID 155638696
7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium
CID 176592451
2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638527
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639
1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 153466981
2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium
CID 155638091
ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane
CID 155637581
[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
CID 155638155
6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
CID 161425924
2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium
CID 166054517
3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638697
3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638828

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium?
The IUPAC name of 2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium (CID 155638438) is 2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium.
What is the SMILES notation for 2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium?
The canonical SMILES for 2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium is Cc1ccc2c(-c3cc4sccc4cc3C)[n+](C)ccc2c1.
What is the InChIKey of 2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium?
The InChIKey is QOUDNWRYNSHYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18NS/c1-13-4-5-17-15(10-13)6-8-21(3)20(17)18-12-19-16(7-9-22-19)11-14(18)2/h4-12H,1-3H3/q+1.
What are the key properties of 2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium?
2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium has a molecular weight of 304.44 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium is sourced from PubChem (CID 155638438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).