1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium

C27H27FN+ — CID 157412096

IUPAC1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium
SMILESCc1cc(F)c(-c2ccccc2)cc1-c1c2ccc(C(C)C)cc2cc(C)[n+]1C
InChIInChI=1S/C27H27FN/c1-17(2)21-11-12-23-22(15-21)14-19(4)29(5)27(23)24-16-25(26(28)13-18(24)3)20-9-7-6-8-10-20/h6-17H,1-5H3/q+1
InChIKeyXCDCXWPJCOCJIT-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.88
Rot. Bonds3

About 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium

1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium (PubChem CID 157412096) has the molecular formula C27H27FN+ and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium
PubChem CID157412096
Molecular FormulaC27H27FN+
Molecular Weight384.52 g/mol
Exact Mass384.21
IUPAC Name1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium
SMILESCc1cc(F)c(-c2ccccc2)cc1-c1c2ccc(C(C)C)cc2cc(C)[n+]1C
InChIInChI=1S/C27H27FN/c1-17(2)21-11-12-23-22(15-21)14-19(4)29(5)27(23)24-16-25(26(28)13-18(24)3)20-9-7-6-8-10-20/h6-17H,1-5H3/q+1
InChIKeyXCDCXWPJCOCJIT-UHFFFAOYSA-N
XLogP6.88
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
CID 158409404
6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 160846919
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-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 158838637
2,3-dimethyl-4-(2-methyl-4-phenylphenyl)-7-propan-2-ylquinazolin-3-ium;6,7-dimethyl-5-(2-methylphenyl)-2-propan-2-yl-1,6-naphthyridin-6-ium;4-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylquinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-7-propan-2-ylquinazolin-3-ium
CID 159903965
1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
CID 158409406
6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium
CID 157401482
2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)-6-(2-methylpropyl)isoquinolin-2-ium
CID 160920902
4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 159204975
2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium
CID 155638091
ethane;2-fluoro-1-phenyl-4-propan-2-ylbenzene
CID 144634978
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 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium?
The IUPAC name of 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium (CID 157412096) is 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium.
What is the SMILES notation for 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium?
The canonical SMILES for 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium is Cc1cc(F)c(-c2ccccc2)cc1-c1c2ccc(C(C)C)cc2cc(C)[n+]1C.
What is the InChIKey of 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium?
The InChIKey is XCDCXWPJCOCJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN/c1-17(2)21-11-12-23-22(15-21)14-19(4)29(5)27(23)24-16-25(26(28)13-18(24)3)20-9-7-6-8-10-20/h6-17H,1-5H3/q+1.
What are the key properties of 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium?
1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium has a molecular weight of 384.52 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 157412096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).