3-[4-[(Z)-1-fluoro-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid

C34H32FN2O3S+ — CID 170313186

About 3-[4-[(Z)-1-fluoro-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid

3-[4-[(Z)-1-fluoro-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 170313186) has the molecular formula C34H32FN2O3S+ and a molecular weight of 567.71 g/mol. Its IUPAC name is 3-[4-[(Z)-1-fluoro-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-[(Z)-1-fluoro-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 170313186
• Molecular Formula: C34H32FN2O3S+
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.21
• IUPAC Name: 3-[4-[(Z)-1-fluoro-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: Cc1cccc(N(c2cccc(C)c2)c2ccc3cc(/C=C(\F)c4cc[n+](CCCS(=O)(=O)O)cc4)ccc3c2)c1
• InChI: InChI=1S/C34H31FN2O3S/c1-25-6-3-8-31(20-25)37(32-9-4-7-26(2)21-32)33-13-12-29-22-27(10-11-30(29)24-33)23-34(35)28-14-17-36(18-15-28)16-5-19-41(38,39)40/h3-4,6-15,17-18,20-24H,5,16,19H2,1-2H3/p+1
• InChIKey: UQMJMEJEIVYUOB-UHFFFAOYSA-O
• XLogP: 7.96
• TPSA: 61.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-1-fluoro-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[4-[(Z)-1-fluoro-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid (CID 170313186) is 3-[4-[(Z)-1-fluoro-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[4-[(Z)-1-fluoro-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[4-[(Z)-1-fluoro-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid is Cc1cccc(N(c2cccc(C)c2)c2ccc3cc(/C=C(\F)c4cc[n+](CCCS(=O)(=O)O)cc4)ccc3c2)c1.

What is the InChIKey of 3-[4-[(Z)-1-fluoro-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is UQMJMEJEIVYUOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H31FN2O3S/c1-25-6-3-8-31(20-25)37(32-9-4-7-26(2)21-32)33-13-12-29-22-27(10-11-30(29)24-33)23-34(35)28-14-17-36(18-15-28)16-5-19-41(38,39)40/h3-4,6-15,17-18,20-24H,5,16,19H2,1-2H3/p+1.

What are the key properties of 3-[4-[(Z)-1-fluoro-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?

3-[4-[(Z)-1-fluoro-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 567.71 g/mol, XLogP of 7.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(Z)-1-fluoro-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 170313186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).