1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium

C27H36N+ — CID 158913916

IUPAC1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C(C)(C)C)ccc2C)c2ccc(C(CC)CC)cc12
InChIInChI=1S/C27H36N/c1-9-20(10-2)21-12-14-24-22(16-21)15-19(4)28(8)26(24)25-17-23(27(5,6)7)13-11-18(25)3/h11-17,20H,9-10H2,1-8H3/q+1/i15D
InChIKeyAEWYKBOXEVYMCK-RWFJLFJASA-N
MW375.60 g/mol
LogP7.15
Rot. Bonds4

About 1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium

1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium (PubChem CID 158913916) has the molecular formula C27H36N+ and a molecular weight of 375.60 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
PubChem CID158913916
Molecular FormulaC27H36N+
Molecular Weight375.60 g/mol
Exact Mass375.29
IUPAC Name1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C(C)(C)C)ccc2C)c2ccc(C(CC)CC)cc12
InChIInChI=1S/C27H36N/c1-9-20(10-2)21-12-14-24-22(16-21)15-19(4)28(8)26(24)25-17-23(27(5,6)7)13-11-18(25)3/h11-17,20H,9-10H2,1-8H3/q+1/i15D
InChIKeyAEWYKBOXEVYMCK-RWFJLFJASA-N
XLogP7.15
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.60
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]-6-pentan-3-ylisoquinolin-2-ium
CID 158913914
4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158724097
1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 157299032
6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium
CID 158983106
2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium
CID 157364996
6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 160846919
[4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 162016601
1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 159986315
1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
CID 160512883
[1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane;[1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane;[4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane;[3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 158065412
4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium
CID 160553551
6-cyclohexyl-4-deuterio-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158393531

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium?
The IUPAC name of 1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium (CID 158913916) is 1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium.
What is the SMILES notation for 1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium?
The canonical SMILES for 1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2cc(C(C)(C)C)ccc2C)c2ccc(C(CC)CC)cc12.
What is the InChIKey of 1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium?
The InChIKey is AEWYKBOXEVYMCK-RWFJLFJASA-N. The full InChI is InChI=1S/C27H36N/c1-9-20(10-2)21-12-14-24-22(16-21)15-19(4)28(8)26(24)25-17-23(27(5,6)7)13-11-18(25)3/h11-17,20H,9-10H2,1-8H3/q+1/i15D.
What are the key properties of 1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium?
1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium has a molecular weight of 375.60 g/mol, XLogP of 7.15, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium is sourced from PubChem (CID 158913916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).