N-(2,4-dimethylphenyl)-2-[[4-[2-[4-ethyl-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C40H40FN14O2S2+ — CID 123613530

About N-(2,4-dimethylphenyl)-2-[[4-[2-[4-ethyl-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-dimethylphenyl)-2-[[4-[2-[4-ethyl-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 123613530) has the molecular formula C40H40FN14O2S2+ and a molecular weight of 831.99 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[[4-[2-[4-ethyl-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-2-[[4-[2-[4-ethyl-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 123613530
• Molecular Formula: C40H40FN14O2S2+
• Molecular Weight: 831.99 g/mol
• Exact Mass: 831.29
• IUPAC Name: N-(2,4-dimethylphenyl)-2-[[4-[2-[4-ethyl-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC[n+]1c(SCC(=O)Nc2ccc(F)cc2)nn(CCn2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2cnc3ncn(C)c3c2)c1-c1cnc2ncn(C)c2c1
• InChI: InChI=1S/C40H39FN14O2S2/c1-6-53-38(27-17-32-36(43-19-27)45-23-52(32)5)55(50-40(53)59-20-33(56)46-29-10-8-28(41)9-11-29)14-13-54-37(26-16-31-35(42-18-26)44-22-51(31)4)48-49-39(54)58-21-34(57)47-30-12-7-24(2)15-25(30)3/h7-12,15-19,22-23H,6,13-14,20-21H2,1-5H3,(H-,46,47,56,57)/p+1
• InChIKey: RXJMUPJASVSQTH-UHFFFAOYSA-O
• XLogP: 5.60
• TPSA: 172.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.99
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[[4-[2-[4-ethyl-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,4-dimethylphenyl)-2-[[4-[2-[4-ethyl-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 123613530) is N-(2,4-dimethylphenyl)-2-[[4-[2-[4-ethyl-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[[4-[2-[4-ethyl-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,4-dimethylphenyl)-2-[[4-[2-[4-ethyl-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC[n+]1c(SCC(=O)Nc2ccc(F)cc2)nn(CCn2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2cnc3ncn(C)c3c2)c1-c1cnc2ncn(C)c2c1.

What is the InChIKey of N-(2,4-dimethylphenyl)-2-[[4-[2-[4-ethyl-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is RXJMUPJASVSQTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H39FN14O2S2/c1-6-53-38(27-17-32-36(43-19-27)45-23-52(32)5)55(50-40(53)59-20-33(56)46-29-10-8-28(41)9-11-29)14-13-54-37(26-16-31-35(42-18-26)44-22-51(31)4)48-49-39(54)58-21-34(57)47-30-12-7-24(2)15-25(30)3/h7-12,15-19,22-23H,6,13-14,20-21H2,1-5H3,(H-,46,47,56,57)/p+1.

What are the key properties of N-(2,4-dimethylphenyl)-2-[[4-[2-[4-ethyl-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2,4-dimethylphenyl)-2-[[4-[2-[4-ethyl-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 831.99 g/mol, XLogP of 5.60, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-2-[[4-[2-[4-ethyl-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-4-ium-1-yl]ethyl]-5-(1-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 123613530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).