4-methyl-N-(4-methylphenyl)-N-[4-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]phenyl]aniline hexafluorophosphate

C32H29F6N2PS — CID 155551440

About 4-methyl-N-(4-methylphenyl)-N-[4-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]phenyl]aniline hexafluorophosphate

4-methyl-N-(4-methylphenyl)-N-[4-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]phenyl]aniline hexafluorophosphate (PubChem CID 155551440) has the molecular formula C32H29F6N2PS and a molecular weight of 618.63 g/mol. Its IUPAC name is 4-methyl-N-(4-methylphenyl)-N-[4-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]phenyl]aniline hexafluorophosphate.

Molecular Properties

• Compound Name: 4-methyl-N-(4-methylphenyl)-N-[4-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]phenyl]aniline hexafluorophosphate
• PubChem CID: 155551440
• Molecular Formula: C32H29F6N2PS
• Molecular Weight: 618.63 g/mol
• Exact Mass: 618.17
• IUPAC Name: 4-methyl-N-(4-methylphenyl)-N-[4-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]phenyl]aniline hexafluorophosphate
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(/C=C/c4cc[n+](C)cc4)s3)cc2)cc1.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/C32H29N2S.F6P/c1-24-4-11-28(12-5-24)34(29-13-6-25(2)7-14-29)30-15-9-27(10-16-30)32-19-18-31(35-32)17-8-26-20-22-33(3)23-21-26;1-7(2,3,4,5)6/h4-23H,1-3H3;/q+1;-1
• InChIKey: JUYCRERNRVASAT-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.63
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylphenyl)-N-[4-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]phenyl]aniline hexafluorophosphate?

The IUPAC name of 4-methyl-N-(4-methylphenyl)-N-[4-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]phenyl]aniline hexafluorophosphate (CID 155551440) is 4-methyl-N-(4-methylphenyl)-N-[4-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]phenyl]aniline hexafluorophosphate.

What is the SMILES notation for 4-methyl-N-(4-methylphenyl)-N-[4-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]phenyl]aniline hexafluorophosphate?

The canonical SMILES for 4-methyl-N-(4-methylphenyl)-N-[4-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]phenyl]aniline hexafluorophosphate is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(/C=C/c4cc[n+](C)cc4)s3)cc2)cc1.F[P-](F)(F)(F)(F)F.

What is the InChIKey of 4-methyl-N-(4-methylphenyl)-N-[4-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]phenyl]aniline hexafluorophosphate?

The InChIKey is JUYCRERNRVASAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N2S.F6P/c1-24-4-11-28(12-5-24)34(29-13-6-25(2)7-14-29)30-15-9-27(10-16-30)32-19-18-31(35-32)17-8-26-20-22-33(3)23-21-26;1-7(2,3,4,5)6/h4-23H,1-3H3;/q+1;-1.

What are the key properties of 4-methyl-N-(4-methylphenyl)-N-[4-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]phenyl]aniline hexafluorophosphate?

4-methyl-N-(4-methylphenyl)-N-[4-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]phenyl]aniline hexafluorophosphate has a molecular weight of 618.63 g/mol, XLogP of 11.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-(4-methylphenyl)-N-[4-[5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]thiophen-2-yl]phenyl]aniline hexafluorophosphate is sourced from PubChem (CID 155551440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).