6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium

C33H42N+ — CID 155639357

IUPAC6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
SMILES[2H]c1cc2cc(CC3CCCC3)ccc2c(-c2cc(C3CCCC3)cc(C3CCCC3)c2C)[n+]1C
InChIInChI=1S/C33H42N/c1-23-31(27-13-7-8-14-27)21-29(26-11-5-6-12-26)22-32(23)33-30-16-15-25(19-24-9-3-4-10-24)20-28(30)17-18-34(33)2/h15-18,20-22,24,26-27H,3-14,19H2,1-2H3/q+1/i18D
InChIKeyAFHZRVHLSYOULP-VAAKKRCDSA-N
MW453.71 g/mol
LogP8.69
Rot. Bonds5

About 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium

6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium (PubChem CID 155639357) has the molecular formula C33H42N+ and a molecular weight of 453.71 g/mol. Its IUPAC name is 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
PubChem CID155639357
Molecular FormulaC33H42N+
Molecular Weight453.71 g/mol
Exact Mass453.34
IUPAC Name6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
SMILES[2H]c1cc2cc(CC3CCCC3)ccc2c(-c2cc(C3CCCC3)cc(C3CCCC3)c2C)[n+]1C
InChIInChI=1S/C33H42N/c1-23-31(27-13-7-8-14-27)21-29(26-11-5-6-12-26)22-32(23)33-30-16-15-25(19-24-9-3-4-10-24)20-28(30)17-18-34(33)2/h15-18,20-22,24,26-27H,3-14,19H2,1-2H3/q+1/i18D
InChIKeyAFHZRVHLSYOULP-VAAKKRCDSA-N
XLogP8.69
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.71
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium with MolForge

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Related Compounds

3,4-dideuterio-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 160957795
[3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155639280
[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 159606041
[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 157157752
6-tert-butyl-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639085
1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium
CID 159932991
6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638603
1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
CID 155638567
1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155638124
6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 167346758
6-(1-adamantyl)-1-(5-cyclohexyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(5-cyclopentyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 161270561
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-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The IUPAC name of 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium (CID 155639357) is 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium is [2H]c1cc2cc(CC3CCCC3)ccc2c(-c2cc(C3CCCC3)cc(C3CCCC3)c2C)[n+]1C.
What is the InChIKey of 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The InChIKey is AFHZRVHLSYOULP-VAAKKRCDSA-N. The full InChI is InChI=1S/C33H42N/c1-23-31(27-13-7-8-14-27)21-29(26-11-5-6-12-26)22-32(23)33-30-16-15-25(19-24-9-3-4-10-24)20-28(30)17-18-34(33)2/h15-18,20-22,24,26-27H,3-14,19H2,1-2H3/q+1/i18D.
What are the key properties of 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium has a molecular weight of 453.71 g/mol, XLogP of 8.69, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 155639357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).