4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium

C27H36N+ — CID 158724097

IUPAC4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(CC)ccc2C)c2ccc(C(C(C)C)C(C)C)cc12
InChIInChI=1S/C27H36N/c1-9-21-11-10-19(6)25(15-21)27-24-13-12-22(26(17(2)3)18(4)5)16-23(24)14-20(7)28(27)8/h10-18,26H,9H2,1-8H3/q+1/i14D
InChIKeyFYPGFILSMYEUKU-FCFVPJCTSA-N
MW375.60 g/mol
LogP6.91
Rot. Bonds5

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

4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium (PubChem CID 158724097) has the molecular formula C27H36N+ and a molecular weight of 375.60 g/mol. Its IUPAC name is 4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium.

Molecular Properties

Compound Name4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
PubChem CID158724097
Molecular FormulaC27H36N+
Molecular Weight375.60 g/mol
Exact Mass375.29
IUPAC Name4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(CC)ccc2C)c2ccc(C(C(C)C)C(C)C)cc12
InChIInChI=1S/C27H36N/c1-9-21-11-10-19(6)25(15-21)27-24-13-12-22(26(17(2)3)18(4)5)16-23(24)14-20(7)28(27)8/h10-18,26H,9H2,1-8H3/q+1/i14D
InChIKeyFYPGFILSMYEUKU-FCFVPJCTSA-N
XLogP6.91
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.60
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

6-cyclohexyl-4-deuterio-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158393531
1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
CID 158913916
4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium
CID 161447353
[4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 162016601
6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
CID 159165051
1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 157467643
6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 160846919
1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium
CID 159932991
2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)-6-(2-methylpropyl)isoquinolin-2-ium
CID 160920902
6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638866
6-cyclopentyl-1-(3,5-diethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium;6-cyclopentyl-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;6-cyclopentyl-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-cyclopentyl-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158411713
6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 159653282

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium?
The IUPAC name of 4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium (CID 158724097) is 4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium.
What is the SMILES notation for 4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium?
The canonical SMILES for 4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2cc(CC)ccc2C)c2ccc(C(C(C)C)C(C)C)cc12.
What is the InChIKey of 4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium?
The InChIKey is FYPGFILSMYEUKU-FCFVPJCTSA-N. The full InChI is InChI=1S/C27H36N/c1-9-21-11-10-19(6)25(15-21)27-24-13-12-22(26(17(2)3)18(4)5)16-23(24)14-20(7)28(27)8/h10-18,26H,9H2,1-8H3/q+1/i14D.
What are the key properties of 4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium?
4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium has a molecular weight of 375.60 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium is sourced from PubChem (CID 158724097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).