1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium

C31H42NSi+ — CID 157290080

IUPAC1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C3CCCCC3)ccc2C)c2ccc(C3CC[Si](C)(C)CC3)cc12
InChIInChI=1S/C31H42NSi/c1-22-11-12-27(24-9-7-6-8-10-24)21-30(22)31-29-14-13-26(20-28(29)19-23(2)32(31)3)25-15-17-33(4,5)18-16-25/h11-14,19-21,24-25H,6-10,15-18H2,1-5H3/q+1/i19D
InChIKeyPTEIVBUKZUDNCL-YUIGOLOMSA-N
MW457.78 g/mol
LogP8.58
Rot. Bonds3

About 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium

1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium (PubChem CID 157290080) has the molecular formula C31H42NSi+ and a molecular weight of 457.78 g/mol. Its IUPAC name is 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium
PubChem CID157290080
Molecular FormulaC31H42NSi+
Molecular Weight457.78 g/mol
Exact Mass457.31
IUPAC Name1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C3CCCCC3)ccc2C)c2ccc(C3CC[Si](C)(C)CC3)cc12
InChIInChI=1S/C31H42NSi/c1-22-11-12-27(24-9-7-6-8-10-24)21-30(22)31-29-14-13-26(20-28(29)19-23(2)32(31)3)25-15-17-33(4,5)18-16-25/h11-14,19-21,24-25H,6-10,15-18H2,1-5H3/q+1/i19D
InChIKeyPTEIVBUKZUDNCL-YUIGOLOMSA-N
XLogP8.58
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.78
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium with MolForge

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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)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium
CID 159932991
6-cyclohexyl-4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158314421
6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
CID 161425924
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520
1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium
CID 158880356
1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium
CID 159586545
1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium
CID 158878234
1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
CID 155638567
6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 159653282
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 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium?
The IUPAC name of 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium (CID 157290080) is 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium.
What is the SMILES notation for 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium?
The canonical SMILES for 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2cc(C3CCCCC3)ccc2C)c2ccc(C3CC[Si](C)(C)CC3)cc12.
What is the InChIKey of 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium?
The InChIKey is PTEIVBUKZUDNCL-YUIGOLOMSA-N. The full InChI is InChI=1S/C31H42NSi/c1-22-11-12-27(24-9-7-6-8-10-24)21-30(22)31-29-14-13-26(20-28(29)19-23(2)32(31)3)25-15-17-33(4,5)18-16-25/h11-14,19-21,24-25H,6-10,15-18H2,1-5H3/q+1/i19D.
What are the key properties of 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium?
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium has a molecular weight of 457.78 g/mol, XLogP of 8.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium is sourced from PubChem (CID 157290080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).