7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium

C21H20NS+ — CID 176592451

IUPAC7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium
SMILESCc1cc(C)c(C)c(-c2c3cc4sccc4cc3cc[n+]2C)c1
InChIInChI=1S/C21H20NS/c1-13-9-14(2)15(3)18(10-13)21-19-12-20-17(6-8-23-20)11-16(19)5-7-22(21)4/h5-12H,1-4H3/q+1
InChIKeyDYPNBCCJVGCAMB-UHFFFAOYSA-N
MW318.47 g/mol
LogP5.47
Rot. Bonds1

About 7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium

7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium (PubChem CID 176592451) has the molecular formula C21H20NS+ and a molecular weight of 318.47 g/mol. Its IUPAC name is 7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium.

Molecular Properties

Compound Name7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium
PubChem CID176592451
Molecular FormulaC21H20NS+
Molecular Weight318.47 g/mol
Exact Mass318.13
IUPAC Name7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium
SMILESCc1cc(C)c(C)c(-c2c3cc4sccc4cc3cc[n+]2C)c1
InChIInChI=1S/C21H20NS/c1-13-9-14(2)15(3)18(10-13)21-19-12-20-17(6-8-23-20)11-16(19)5-7-22(21)4/h5-12H,1-4H3/q+1
InChIKeyDYPNBCCJVGCAMB-UHFFFAOYSA-N
XLogP5.47
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.47
LogP ≤ 55.47
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

2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 123915658
2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
CID 155638438
6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
CID 155638696
6-methyl-7-(2,3,5-trimethylphenyl)furo[2,3-c]pyridin-6-ium
CID 166501216
cyclopropyl-dimethyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637695
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639
triethyl-[3-methyl-4-(2,3,5-trimethylphenyl)benzo[f]isoquinolin-3-ium-8-yl]silane
CID 166015601
2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile
CID 166054833
6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 157061922
2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171458982
6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 155639182
dimethyl-[2-methyl-1-(2-methylphenyl)isoquinolin-2-ium-6-yl]-pyridin-2-ylsilane;dimethyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]-pyridin-2-ylsilane;[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-pyridin-2-ylsilane
CID 161025655

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium?
The IUPAC name of 7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium (CID 176592451) is 7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium.
What is the SMILES notation for 7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium?
The canonical SMILES for 7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium is Cc1cc(C)c(C)c(-c2c3cc4sccc4cc3cc[n+]2C)c1.
What is the InChIKey of 7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium?
The InChIKey is DYPNBCCJVGCAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20NS/c1-13-9-14(2)15(3)18(10-13)21-19-12-20-17(6-8-23-20)11-16(19)5-7-22(21)4/h5-12H,1-4H3/q+1.
What are the key properties of 7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium?
7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium has a molecular weight of 318.47 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium is sourced from PubChem (CID 176592451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).