[3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane

C35H42NSi+ — CID 155639280

IUPAC[3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
SMILES[2H]c1cc2cc([Si](C)(C)c3ccccc3)ccc2c(-c2cc(C3CCCC3)cc(C3CCCC3)c2C)[n+]1C
InChIInChI=1S/C35H42NSi/c1-25-33(27-14-10-11-15-27)23-29(26-12-8-9-13-26)24-34(25)35-32-19-18-31(22-28(32)20-21-36(35)2)37(3,4)30-16-6-5-7-17-30/h5-7,16-24,26-27H,8-15H2,1-4H3/q+1/i21D
InChIKeyQRKPKTAAISFTLV-KRLANHAZSA-N
MW505.82 g/mol
LogP7.78
Rot. Bonds5

About [3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane

[3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane (PubChem CID 155639280) has the molecular formula C35H42NSi+ and a molecular weight of 505.82 g/mol. Its IUPAC name is [3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane.

Molecular Properties

Compound Name[3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
PubChem CID155639280
Molecular FormulaC35H42NSi+
Molecular Weight505.82 g/mol
Exact Mass505.31
IUPAC Name[3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
SMILES[2H]c1cc2cc([Si](C)(C)c3ccccc3)ccc2c(-c2cc(C3CCCC3)cc(C3CCCC3)c2C)[n+]1C
InChIInChI=1S/C35H42NSi/c1-25-33(27-14-10-11-15-27)23-29(26-12-8-9-13-26)24-34(25)35-32-19-18-31(22-28(32)20-21-36(35)2)37(3,4)30-16-6-5-7-17-30/h5-7,16-24,26-27H,8-15H2,1-4H3/q+1/i21D
InChIKeyQRKPKTAAISFTLV-KRLANHAZSA-N
XLogP7.78
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.82
LogP ≤ 57.78
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
The IUPAC name of [3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane (CID 155639280) is [3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane.
What is the SMILES notation for [3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
The canonical SMILES for [3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane is [2H]c1cc2cc([Si](C)(C)c3ccccc3)ccc2c(-c2cc(C3CCCC3)cc(C3CCCC3)c2C)[n+]1C.
What is the InChIKey of [3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
The InChIKey is QRKPKTAAISFTLV-KRLANHAZSA-N. The full InChI is InChI=1S/C35H42NSi/c1-25-33(27-14-10-11-15-27)23-29(26-12-8-9-13-26)24-34(25)35-32-19-18-31(22-28(32)20-21-36(35)2)37(3,4)30-16-6-5-7-17-30/h5-7,16-24,26-27H,8-15H2,1-4H3/q+1/i21D.
What are the key properties of [3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
[3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane has a molecular weight of 505.82 g/mol, XLogP of 7.78, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane is sourced from PubChem (CID 155639280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).