[4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium

C33H30I3N2O4S+ — CID 153464190

About [4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium

[4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium (PubChem CID 153464190) has the molecular formula C33H30I3N2O4S+ and a molecular weight of 931.39 g/mol. Its IUPAC name is [4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: [4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium
• PubChem CID: 153464190
• Molecular Formula: C33H30I3N2O4S+
• Molecular Weight: 931.39 g/mol
• Exact Mass: 930.91
• IUPAC Name: [4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium
• SMILES: CC(=O)Nc1c(I)c(C(=O)OC(C)(C)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c(N(C)C(C)=O)c1I
• InChI: InChI=1S/C33H29I3N2O4S/c1-20(39)37-30-27(34)26(28(35)31(29(30)36)38(5)21(2)40)32(41)42-33(3,4)22-16-18-25(19-17-22)43(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-19H,1-5H3/p+1
• InChIKey: VFRYGNHPODSPLX-UHFFFAOYSA-O
• XLogP: 8.63
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.39
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium?

The IUPAC name of [4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium (CID 153464190) is [4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium.

What is the SMILES notation for [4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium?

The canonical SMILES for [4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium is CC(=O)Nc1c(I)c(C(=O)OC(C)(C)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c(N(C)C(C)=O)c1I.

What is the InChIKey of [4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium?

The InChIKey is VFRYGNHPODSPLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H29I3N2O4S/c1-20(39)37-30-27(34)26(28(35)31(29(30)36)38(5)21(2)40)32(41)42-33(3,4)22-16-18-25(19-17-22)43(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-19H,1-5H3/p+1.

What are the key properties of [4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium?

[4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium has a molecular weight of 931.39 g/mol, XLogP of 8.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 153464190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).