4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium

C24H23FN+ — CID 158016116

IUPAC4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C)cc(C)c2C)c2c1ccc1cc(F)ccc12
InChIInChI=1S/C24H23FN/c1-14-10-15(2)17(4)22(11-14)24-23-19(12-16(3)26(24)5)7-6-18-13-20(25)8-9-21(18)23/h6-13H,1-5H3/q+1/i12D
InChIKeyBKDUPVJHACHJAK-UQBWLURTSA-N
MW345.46 g/mol
LogP5.86
Rot. Bonds1

About 4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium

4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium (PubChem CID 158016116) has the molecular formula C24H23FN+ and a molecular weight of 345.46 g/mol. Its IUPAC name is 4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium.

Molecular Properties

Compound Name4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium
PubChem CID158016116
Molecular FormulaC24H23FN+
Molecular Weight345.46 g/mol
Exact Mass345.19
IUPAC Name4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C)cc(C)c2C)c2c1ccc1cc(F)ccc12
InChIInChI=1S/C24H23FN/c1-14-10-15(2)17(4)22(11-14)24-23-19(12-16(3)26(24)5)7-6-18-13-20(25)8-9-21(18)23/h6-13H,1-5H3/q+1/i12D
InChIKeyBKDUPVJHACHJAK-UQBWLURTSA-N
XLogP5.86
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.46
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 159041966
4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 158978662
1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium
CID 158952542
4-deuterio-2,3,7-trimethyl-6-pentan-3-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 158690405
6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501250
4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium
CID 160553551
6,7-dimethyl-2-propan-2-yl-5-(2,3,5-trimethylphenyl)-1,6-naphthyridin-6-ium
CID 161413854
4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium
CID 159812092
1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 159832674
1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium
CID 158666797
4-deuterio-2,3-dimethyl-1-(2-methylphenyl)-6-propan-2-ylisoquinolin-2-ium;4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium;4-deuterio-2,3-dimethyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;4-deuterio-2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
CID 159700126
4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium
CID 161447353

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium?
The IUPAC name of 4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium (CID 158016116) is 4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium.
What is the SMILES notation for 4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium?
The canonical SMILES for 4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2cc(C)cc(C)c2C)c2c1ccc1cc(F)ccc12.
What is the InChIKey of 4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium?
The InChIKey is BKDUPVJHACHJAK-UQBWLURTSA-N. The full InChI is InChI=1S/C24H23FN/c1-14-10-15(2)17(4)22(11-14)24-23-19(12-16(3)26(24)5)7-6-18-13-20(25)8-9-21(18)23/h6-13H,1-5H3/q+1/i12D.
What are the key properties of 4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium?
4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium has a molecular weight of 345.46 g/mol, XLogP of 5.86, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium is sourced from PubChem (CID 158016116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).