4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline dibromide

C22H16Br2FI2N3 — CID 139052223

IUPAC4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline dibromide
SMILESC[n+]1ccc(C#Cc2cc(F)cc(C#Cc3cc[n+](C)cc3I)c2N)c(I)c1.[Br-].[Br-]
InChIInChI=1S/C22H15FI2N3.2BrH/c1-27-9-7-15(20(24)13-27)3-5-17-11-19(23)12-18(22(17)26)6-4-16-8-10-28(2)14-21(16)25;;/h7-14,26H,1-2H3;2*1H/q+1;;/p-1
InChIKeyPYWFDPFNWDGSFY-UHFFFAOYSA-M
MW755.00 g/mol
LogP-2.93
Rot. Bonds

About 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline dibromide

4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline dibromide (PubChem CID 139052223) has the molecular formula C22H16Br2FI2N3 and a molecular weight of 755.00 g/mol. Its IUPAC name is 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline dibromide.

Molecular Properties

Compound Name4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline dibromide
PubChem CID139052223
Molecular FormulaC22H16Br2FI2N3
Molecular Weight755.00 g/mol
Exact Mass752.78
IUPAC Name4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline dibromide
SMILESC[n+]1ccc(C#Cc2cc(F)cc(C#Cc3cc[n+](C)cc3I)c2N)c(I)c1.[Br-].[Br-]
InChIInChI=1S/C22H15FI2N3.2BrH/c1-27-9-7-15(20(24)13-27)3-5-17-11-19(23)12-18(22(17)26)6-4-16-8-10-28(2)14-21(16)25;;/h7-14,26H,1-2H3;2*1H/q+1;;/p-1
InChIKeyPYWFDPFNWDGSFY-UHFFFAOYSA-M
XLogP-2.93
TPSA33.78 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.00
LogP ≤ 5-2.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Ethyl-6-methyl-2-(1-methyl-1H-pyridin-4-ylidenemethyl)-quinolinium
CID 12004675
1-[5-[3,5-Bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-methylpyridin-1-ium tribromide
CID 25142323
1-Ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline
CID 748353
4-[(E)-2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline iodide
CID 5715254
1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
CID 11071248
1-[5-[3,5-Bis[5-(2-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-2-methylpyridin-1-ium tribromide
CID 23729367
4-Tert-butyl-1-[[3-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
CID 53324336
1,3-Bis(pyridin-2-ylethynyl)benzene
CID 57328469
4-Methyl-1-[4-[4-[4-(4-methylpyridin-1-ium-1-yl)but-1-ynyl]phenyl]but-3-ynyl]pyridin-1-ium dibromide
CID 44435533
1-[4-[4-[4-(3,4-Dimethylpyridin-1-ium-1-yl)but-1-ynyl]phenyl]but-3-ynyl]-3,4-dimethylpyridin-1-ium dibromide
CID 46231568
2,10-Diaza-14,20-diazoniatetracyclo[18.2.2.211,14.14,8]heptacosa-1(23),4(27),5,7,11,13,20(24),21,25-nonaene dibromide
CID 118724719
4-Methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide
CID 24742755

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline dibromide?
The IUPAC name of 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline dibromide (CID 139052223) is 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline dibromide.
What is the SMILES notation for 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline dibromide?
The canonical SMILES for 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline dibromide is C[n+]1ccc(C#Cc2cc(F)cc(C#Cc3cc[n+](C)cc3I)c2N)c(I)c1.[Br-].[Br-].
What is the InChIKey of 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline dibromide?
The InChIKey is PYWFDPFNWDGSFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H15FI2N3.2BrH/c1-27-9-7-15(20(24)13-27)3-5-17-11-19(23)12-18(22(17)26)6-4-16-8-10-28(2)14-21(16)25;;/h7-14,26H,1-2H3;2*1H/q+1;;/p-1.
What are the key properties of 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline dibromide?
4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline dibromide has a molecular weight of 755.00 g/mol, XLogP of -2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,6-bis[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]aniline dibromide is sourced from PubChem (CID 139052223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).