6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium

C28H29FN+ — CID 160846919

IUPAC6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(-c3ccccc3)c(F)cc2C)c2ccc(C(C)CC)cc12
InChIInChI=1S/C28H29FN/c1-6-18(2)22-12-13-24-23(16-22)15-20(4)30(5)28(24)25-17-26(27(29)14-19(25)3)21-10-8-7-9-11-21/h7-18H,6H2,1-5H3/q+1/i15D
InChIKeyZXXOSVAGSMTEOO-RWFJLFJASA-N
MW399.55 g/mol
LogP7.27
Rot. Bonds4

About 6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium

6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium (PubChem CID 160846919) has the molecular formula C28H29FN+ and a molecular weight of 399.55 g/mol. Its IUPAC name is 6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium.

Molecular Properties

Compound Name6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium
PubChem CID160846919
Molecular FormulaC28H29FN+
Molecular Weight399.55 g/mol
Exact Mass399.23
IUPAC Name6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(-c3ccccc3)c(F)cc2C)c2ccc(C(C)CC)cc12
InChIInChI=1S/C28H29FN/c1-6-18(2)22-12-13-24-23(16-22)15-20(4)30(5)28(24)25-17-26(27(29)14-19(25)3)21-10-8-7-9-11-21/h7-18H,6H2,1-5H3/q+1/i15D
InChIKeyZXXOSVAGSMTEOO-RWFJLFJASA-N
XLogP7.27
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.55
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium
CID 157412096
4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 159204975
6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium
CID 157401482
6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
CID 155639228
1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
CID 158409404
1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 158838637
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-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
CID 158913916
4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 159041966
[4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 162016601
6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 159653282
3-deuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium;6-(2,2-dimethylpropyl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane
CID 157066707

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium?
The IUPAC name of 6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium (CID 160846919) is 6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium.
What is the SMILES notation for 6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium?
The canonical SMILES for 6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2cc(-c3ccccc3)c(F)cc2C)c2ccc(C(C)CC)cc12.
What is the InChIKey of 6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium?
The InChIKey is ZXXOSVAGSMTEOO-RWFJLFJASA-N. The full InChI is InChI=1S/C28H29FN/c1-6-18(2)22-12-13-24-23(16-22)15-20(4)30(5)28(24)25-17-26(27(29)14-19(25)3)21-10-8-7-9-11-21/h7-18H,6H2,1-5H3/q+1/i15D.
What are the key properties of 6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium?
6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium has a molecular weight of 399.55 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium is sourced from PubChem (CID 160846919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).