3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium iodide

C31H32F3IN4O2S — CID 118577308

About 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium iodide

3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium iodide (PubChem CID 118577308) has the molecular formula C31H32F3IN4O2S and a molecular weight of 708.59 g/mol. Its IUPAC name is 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium iodide.

Molecular Properties

• Compound Name: 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium iodide
• PubChem CID: 118577308
• Molecular Formula: C31H32F3IN4O2S
• Molecular Weight: 708.59 g/mol
• Exact Mass: 708.12
• IUPAC Name: 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium iodide
• SMILES: COc1ccc(N(C)c2cnc(SCc3c(F)cc(C#CC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.[I-]
• InChI: InChI=1S/C31H32F3N4O2S.HI/c1-36(24-13-14-28(39-5)29(18-24)40-6)30-19-35-31(37(30)23-11-9-22(32)10-12-23)41-20-25-26(33)16-21(17-27(25)34)8-7-15-38(2,3)4;/h9-14,16-19H,15,20H2,1-6H3;1H/q+1;/p-1
• InChIKey: NIERUOACYBGPDK-UHFFFAOYSA-M
• XLogP: 3.43
• TPSA: 39.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.59
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium iodide?

The IUPAC name of 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium iodide (CID 118577308) is 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium iodide.

What is the SMILES notation for 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium iodide?

The canonical SMILES for 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium iodide is COc1ccc(N(C)c2cnc(SCc3c(F)cc(C#CC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.[I-].

What is the InChIKey of 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium iodide?

The InChIKey is NIERUOACYBGPDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H32F3N4O2S.HI/c1-36(24-13-14-28(39-5)29(18-24)40-6)30-19-35-31(37(30)23-11-9-22(32)10-12-23)41-20-25-26(33)16-21(17-27(25)34)8-7-15-38(2,3)4;/h9-14,16-19H,15,20H2,1-6H3;1H/q+1;/p-1.

What are the key properties of 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium iodide?

3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium iodide has a molecular weight of 708.59 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium iodide is sourced from PubChem (CID 118577308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).