1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium

C39H38F2N2+2 — CID 170384740

IUPAC1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium
SMILESCc1cc(-c2c3cc(CC[n+]4ccc5ccccc5c4-c4cc(C)c(F)c(C)c4C)ccc3cc[n+]2C)c(C)c(C)c1F
InChIInChI=1S/C39H38F2N2/c1-23-20-33(25(3)27(5)36(23)40)38-35-22-29(12-13-31(35)15-17-42(38)7)14-18-43-19-16-30-10-8-9-11-32(30)39(43)34-21-24(2)37(41)28(6)26(34)4/h8-13,15-17,19-22H,14,18H2,1-7H3/q+2
InChIKeyNDYQXVXMSQMHJY-UHFFFAOYSA-N
MW572.74 g/mol
LogP8.81
Rot. Bonds5

About 1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium

1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium (PubChem CID 170384740) has the molecular formula C39H38F2N2+2 and a molecular weight of 572.74 g/mol. Its IUPAC name is 1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium
PubChem CID170384740
Molecular FormulaC39H38F2N2+2
Molecular Weight572.74 g/mol
Exact Mass572.30
IUPAC Name1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium
SMILESCc1cc(-c2c3cc(CC[n+]4ccc5ccccc5c4-c4cc(C)c(F)c(C)c4C)ccc3cc[n+]2C)c(C)c(C)c1F
InChIInChI=1S/C39H38F2N2/c1-23-20-33(25(3)27(5)36(23)40)38-35-22-29(12-13-31(35)15-17-42(38)7)14-18-43-19-16-30-10-8-9-11-32(30)39(43)34-21-24(2)37(41)28(6)26(34)4/h8-13,15-17,19-22H,14,18H2,1-7H3/q+2
InChIKeyNDYQXVXMSQMHJY-UHFFFAOYSA-N
XLogP8.81
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 58.81
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-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
CID 167346739
6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
CID 155638963
9-[1-(1,4-dimethylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-7-yl]carbazole
CID 171459062
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 123793734
1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 159832674
2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium
CID 123457115
4-(2-ethenyl-4-fluoro-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium
CID 123387981
2-methyl-7-[3-[[7-[[3-methyl-1-(2-methylphenyl)isoquinolin-2-ium-2-yl]methyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]cyclopentyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 170384612
1-(2-fluoro-3,5,6-trimethylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
CID 155638774
6-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 155639104
[1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane
CID 155637944

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium?
The IUPAC name of 1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium (CID 170384740) is 1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium.
What is the SMILES notation for 1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium?
The canonical SMILES for 1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium is Cc1cc(-c2c3cc(CC[n+]4ccc5ccccc5c4-c4cc(C)c(F)c(C)c4C)ccc3cc[n+]2C)c(C)c(C)c1F.
What is the InChIKey of 1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium?
The InChIKey is NDYQXVXMSQMHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F2N2/c1-23-20-33(25(3)27(5)36(23)40)38-35-22-29(12-13-31(35)15-17-42(38)7)14-18-43-19-16-30-10-8-9-11-32(30)39(43)34-21-24(2)37(41)28(6)26(34)4/h8-13,15-17,19-22H,14,18H2,1-7H3/q+2.
What are the key properties of 1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium?
1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium has a molecular weight of 572.74 g/mol, XLogP of 8.81, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium is sourced from PubChem (CID 170384740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).