6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium

C25H26NS+ — CID 161425924

IUPAC6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc3sccc3cc2C)c2ccc(C3CCCC3)cc12
InChIInChI=1S/C25H26NS/c1-16-12-20-10-11-27-24(20)15-23(16)25-22-9-8-19(18-6-4-5-7-18)14-21(22)13-17(2)26(25)3/h8-15,18H,4-7H2,1-3H3/q+1/i13D
InChIKeyKURSQBDQDHTBCS-YSOHJTORSA-N
MW373.56 g/mol
LogP6.82
Rot. Bonds2

About 6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium

6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium (PubChem CID 161425924) has the molecular formula C25H26NS+ and a molecular weight of 373.56 g/mol. Its IUPAC name is 6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
PubChem CID161425924
Molecular FormulaC25H26NS+
Molecular Weight373.56 g/mol
Exact Mass373.18
IUPAC Name6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc3sccc3cc2C)c2ccc(C3CCCC3)cc12
InChIInChI=1S/C25H26NS/c1-16-12-20-10-11-27-24(20)15-23(16)25-22-9-8-19(18-6-4-5-7-18)14-21(22)13-17(2)26(25)3/h8-15,18H,4-7H2,1-3H3/q+1/i13D
InChIKeyKURSQBDQDHTBCS-YSOHJTORSA-N
XLogP6.82
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.56
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium
CID 159478034
6-cyclohexyl-4-deuterio-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158393531
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium
CID 157290080
6-cyclohexyl-4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158314421
1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium
CID 159932991
2-(6-cyclopentyl-4-deuterio-2,3-dimethylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;6-cyclopentyl-3,4-dideuterio-1-(5-deuterio-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium
CID 161425921
1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium
CID 158878234
6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
CID 158215848
6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 167346758
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520
2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
CID 155638438
1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 160957793

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium?
The IUPAC name of 6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium (CID 161425924) is 6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium.
What is the SMILES notation for 6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium?
The canonical SMILES for 6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2cc3sccc3cc2C)c2ccc(C3CCCC3)cc12.
What is the InChIKey of 6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium?
The InChIKey is KURSQBDQDHTBCS-YSOHJTORSA-N. The full InChI is InChI=1S/C25H26NS/c1-16-12-20-10-11-27-24(20)15-23(16)25-22-9-8-19(18-6-4-5-7-18)14-21(22)13-17(2)26(25)3/h8-15,18H,4-7H2,1-3H3/q+1/i13D.
What are the key properties of 6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium?
6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium has a molecular weight of 373.56 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium is sourced from PubChem (CID 161425924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).