4-[6-[cyclopentyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile

C27H33N2Si+ — CID 155637583

IUPAC4-[6-[cyclopentyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile
SMILESCc1cc(-c2c3ccc([Si](C)(C)C4CCCC4)cc3cc[n+]2C)c(C)c(C)c1C#N
InChIInChI=1S/C27H33N2Si/c1-18-15-25(19(2)20(3)26(18)17-28)27-24-12-11-23(16-21(24)13-14-29(27)4)30(5,6)22-9-7-8-10-22/h11-16,22H,7-10H2,1-6H3/q+1
InChIKeyUDSVCXLGARHQQJ-UHFFFAOYSA-N
MW413.66 g/mol
LogP5.99
Rot. Bonds3

About 4-[6-[cyclopentyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile

4-[6-[cyclopentyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile (PubChem CID 155637583) has the molecular formula C27H33N2Si+ and a molecular weight of 413.66 g/mol. Its IUPAC name is 4-[6-[cyclopentyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile.

Molecular Properties

Compound Name4-[6-[cyclopentyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile
PubChem CID155637583
Molecular FormulaC27H33N2Si+
Molecular Weight413.66 g/mol
Exact Mass413.24
IUPAC Name4-[6-[cyclopentyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile
SMILESCc1cc(-c2c3ccc([Si](C)(C)C4CCCC4)cc3cc[n+]2C)c(C)c(C)c1C#N
InChIInChI=1S/C27H33N2Si/c1-18-15-25(19(2)20(3)26(18)17-28)27-24-12-11-23(16-21(24)13-14-29(27)4)30(5,6)22-9-7-8-10-22/h11-16,22H,7-10H2,1-6H3/q+1
InChIKeyUDSVCXLGARHQQJ-UHFFFAOYSA-N
XLogP5.99
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.66
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[6-[cyclopentyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile
CID 155638004
2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile
CID 155638177
cyclopropyl-dimethyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637695
[1-(5-cyclopentyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
CID 155638049
cyclohexyl-[1-(2-fluoro-3,5,6-trimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethylsilane
CID 155637994
cyclohexyl-dimethyl-[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155638337
[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
CID 155637786
dimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane
CID 176592494
[1-(3-cyclopentyl-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155638011
[1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155637662
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 155637585
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520

Frequently Asked Questions

What is the IUPAC name of 4-[6-[cyclopentyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile?
The IUPAC name of 4-[6-[cyclopentyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile (CID 155637583) is 4-[6-[cyclopentyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile.
What is the SMILES notation for 4-[6-[cyclopentyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile?
The canonical SMILES for 4-[6-[cyclopentyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile is Cc1cc(-c2c3ccc([Si](C)(C)C4CCCC4)cc3cc[n+]2C)c(C)c(C)c1C#N.
What is the InChIKey of 4-[6-[cyclopentyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile?
The InChIKey is UDSVCXLGARHQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N2Si/c1-18-15-25(19(2)20(3)26(18)17-28)27-24-12-11-23(16-21(24)13-14-29(27)4)30(5,6)22-9-7-8-10-22/h11-16,22H,7-10H2,1-6H3/q+1.
What are the key properties of 4-[6-[cyclopentyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile?
4-[6-[cyclopentyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile has a molecular weight of 413.66 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[cyclopentyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile is sourced from PubChem (CID 155637583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).