3-[carboxymethyl-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]propyl-trimethylazanium

C34H39Cl2F2N4O5S2+ — CID 67235903

About 3-[carboxymethyl-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]propyl-trimethylazanium

3-[carboxymethyl-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]propyl-trimethylazanium (PubChem CID 67235903) has the molecular formula C34H39Cl2F2N4O5S2+ and a molecular weight of 756.75 g/mol. Its IUPAC name is 3-[carboxymethyl-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[carboxymethyl-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]propyl-trimethylazanium
• PubChem CID: 67235903
• Molecular Formula: C34H39Cl2F2N4O5S2+
• Molecular Weight: 756.75 g/mol
• Exact Mass: 755.17
• IUPAC Name: 3-[carboxymethyl-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]propyl-trimethylazanium
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(S(=O)(=O)N(CCC[N+](C)(C)C)CC(=O)O)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl
• InChI: InChI=1S/C34H38Cl2F2N4O5S2/c1-34(2,22-8-13-27(35)30(16-22)47-6)31-19-39-33(41(31)24-11-9-23(37)10-12-24)48-21-26-28(36)17-25(18-29(26)38)49(45,46)40(20-32(43)44)14-7-15-42(3,4)5/h8-13,16-19H,7,14-15,20-21H2,1-6H3/p+1
• InChIKey: XXYLKHGDTCCHDU-UHFFFAOYSA-O
• XLogP: 7.26
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.75
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[carboxymethyl-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]propyl-trimethylazanium (CID 67235903) is 3-[carboxymethyl-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]propyl-trimethylazanium.

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

The canonical SMILES for 3-[carboxymethyl-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]propyl-trimethylazanium is COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(S(=O)(=O)N(CCC[N+](C)(C)C)CC(=O)O)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl.

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

The InChIKey is XXYLKHGDTCCHDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H38Cl2F2N4O5S2/c1-34(2,22-8-13-27(35)30(16-22)47-6)31-19-39-33(41(31)24-11-9-23(37)10-12-24)48-21-26-28(36)17-25(18-29(26)38)49(45,46)40(20-32(43)44)14-7-15-42(3,4)5/h8-13,16-19H,7,14-15,20-21H2,1-6H3/p+1.

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

3-[carboxymethyl-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]propyl-trimethylazanium has a molecular weight of 756.75 g/mol, XLogP of 7.26, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[carboxymethyl-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]propyl-trimethylazanium is sourced from PubChem (CID 67235903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).