1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium

C25H30N+ — CID 159478034

IUPAC1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C3CCCCC3)ccc2C)c2ccc(C)cc12
InChIInChI=1S/C25H30N/c1-17-10-13-23-22(14-17)15-19(3)26(4)25(23)24-16-21(12-11-18(24)2)20-8-6-5-7-9-20/h10-16,20H,5-9H2,1-4H3/q+1/i15D
InChIKeyRVOJORUORYTKNP-RWFJLFJASA-N
MW345.53 g/mol
LogP6.30
Rot. Bonds2

About 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium

1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium (PubChem CID 159478034) has the molecular formula C25H30N+ and a molecular weight of 345.53 g/mol. Its IUPAC name is 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium
PubChem CID159478034
Molecular FormulaC25H30N+
Molecular Weight345.53 g/mol
Exact Mass345.24
IUPAC Name1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C3CCCCC3)ccc2C)c2ccc(C)cc12
InChIInChI=1S/C25H30N/c1-17-10-13-23-22(14-17)15-19(3)26(4)25(23)24-16-21(12-11-18(24)2)20-8-6-5-7-9-20/h10-16,20H,5-9H2,1-4H3/q+1/i15D
InChIKeyRVOJORUORYTKNP-RWFJLFJASA-N
XLogP6.30
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Related Compounds

1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium
CID 157290080
1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium
CID 159932991
6-cyclohexyl-4-deuterio-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158393531
6-cyclohexyl-4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158314421
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
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-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium
CID 158878234
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
[4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 158444881

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium?
The IUPAC name of 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium (CID 159478034) is 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium.
What is the SMILES notation for 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium?
The canonical SMILES for 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2cc(C3CCCCC3)ccc2C)c2ccc(C)cc12.
What is the InChIKey of 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium?
The InChIKey is RVOJORUORYTKNP-RWFJLFJASA-N. The full InChI is InChI=1S/C25H30N/c1-17-10-13-23-22(14-17)15-19(3)26(4)25(23)24-16-21(12-11-18(24)2)20-8-6-5-7-9-20/h10-16,20H,5-9H2,1-4H3/q+1/i15D.
What are the key properties of 1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium?
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium has a molecular weight of 345.53 g/mol, XLogP of 6.30, 2 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-2,3,6-trimethylisoquinolin-2-ium is sourced from PubChem (CID 159478034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).