6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium

C30H33FN+ — CID 155639228

IUPAC6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1cc(F)c(-c2ccccc2)cc1-c1c2ccc(C(C(C)C)C(C)C)cc2cc[n+]1C
InChIInChI=1S/C30H33FN/c1-19(2)29(20(3)4)24-12-13-25-23(17-24)14-15-32(6)30(25)26-18-27(28(31)16-21(26)5)22-10-8-7-9-11-22/h7-20,29H,1-6H3/q+1
InChIKeyXSQZWBMKYRGCMZ-UHFFFAOYSA-N
MW426.60 g/mol
LogP7.84
Rot. Bonds5

About 6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium

6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium (PubChem CID 155639228) has the molecular formula C30H33FN+ and a molecular weight of 426.60 g/mol. Its IUPAC name is 6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
PubChem CID155639228
Molecular FormulaC30H33FN+
Molecular Weight426.60 g/mol
Exact Mass426.26
IUPAC Name6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1cc(F)c(-c2ccccc2)cc1-c1c2ccc(C(C(C)C)C(C)C)cc2cc[n+]1C
InChIInChI=1S/C30H33FN/c1-19(2)29(20(3)4)24-12-13-25-23(17-24)14-15-32(6)30(25)26-18-27(28(31)16-21(26)5)22-10-8-7-9-11-22/h7-20,29H,1-6H3/q+1
InChIKeyXSQZWBMKYRGCMZ-UHFFFAOYSA-N
XLogP7.84
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638866
1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium
CID 157412096
6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 160846919
1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
CID 158409404
2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium
CID 155638091
[1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane
CID 155637944
2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638527
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane
CID 155637953
2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium
CID 167357976
[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
CID 155638155
1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 169300962
[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]-tris(2-methylpropyl)silane
CID 155637749

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium?
The IUPAC name of 6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium (CID 155639228) is 6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium is Cc1cc(F)c(-c2ccccc2)cc1-c1c2ccc(C(C(C)C)C(C)C)cc2cc[n+]1C.
What is the InChIKey of 6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium?
The InChIKey is XSQZWBMKYRGCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN/c1-19(2)29(20(3)4)24-12-13-25-23(17-24)14-15-32(6)30(25)26-18-27(28(31)16-21(26)5)22-10-8-7-9-11-22/h7-20,29H,1-6H3/q+1.
What are the key properties of 6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium?
6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium has a molecular weight of 426.60 g/mol, XLogP of 7.84, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 155639228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).