2-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoroanilino]ethyl-trimethylazanium chloride

C31H35Cl3F2N4OS — CID 67236873

About 2-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoroanilino]ethyl-trimethylazanium chloride

2-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoroanilino]ethyl-trimethylazanium chloride (PubChem CID 67236873) has the molecular formula C31H35Cl3F2N4OS and a molecular weight of 656.07 g/mol. Its IUPAC name is 2-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoroanilino]ethyl-trimethylazanium chloride.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoroanilino]ethyl-trimethylazanium chloride
• PubChem CID: 67236873
• Molecular Formula: C31H35Cl3F2N4OS
• Molecular Weight: 656.07 g/mol
• Exact Mass: 654.16
• IUPAC Name: 2-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoroanilino]ethyl-trimethylazanium chloride
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(NCC[N+](C)(C)C)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl.[Cl-]
• InChI: InChI=1S/C31H35Cl2F2N4OS.ClH/c1-31(2,20-7-12-25(32)28(15-20)40-6)29-18-37-30(38(29)23-10-8-21(34)9-11-23)41-19-24-26(33)16-22(17-27(24)35)36-13-14-39(3,4)5;/h7-12,15-18,36H,13-14,19H2,1-6H3;1H/q+1;/p-1
• InChIKey: DNOSGQDDKNGVOI-UHFFFAOYSA-M
• XLogP: 5.21
• TPSA: 39.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.07
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoroanilino]ethyl-trimethylazanium chloride?

The IUPAC name of 2-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoroanilino]ethyl-trimethylazanium chloride (CID 67236873) is 2-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoroanilino]ethyl-trimethylazanium chloride.

What is the SMILES notation for 2-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoroanilino]ethyl-trimethylazanium chloride?

The canonical SMILES for 2-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoroanilino]ethyl-trimethylazanium chloride is COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(NCC[N+](C)(C)C)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl.[Cl-].

What is the InChIKey of 2-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoroanilino]ethyl-trimethylazanium chloride?

The InChIKey is DNOSGQDDKNGVOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H35Cl2F2N4OS.ClH/c1-31(2,20-7-12-25(32)28(15-20)40-6)29-18-37-30(38(29)23-10-8-21(34)9-11-23)41-19-24-26(33)16-22(17-27(24)35)36-13-14-39(3,4)5;/h7-12,15-18,36H,13-14,19H2,1-6H3;1H/q+1;/p-1.

What are the key properties of 2-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoroanilino]ethyl-trimethylazanium chloride?

2-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoroanilino]ethyl-trimethylazanium chloride has a molecular weight of 656.07 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoroanilino]ethyl-trimethylazanium chloride is sourced from PubChem (CID 67236873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).