[4-[4-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]cyclohexyl]quinolin-6-yl]-diphenylsulfanium

C36H34ClN2OS+ — CID 153431284

About [4-[4-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]cyclohexyl]quinolin-6-yl]-diphenylsulfanium

[4-[4-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]cyclohexyl]quinolin-6-yl]-diphenylsulfanium (PubChem CID 153431284) has the molecular formula C36H34ClN2OS+ and a molecular weight of 578.20 g/mol. Its IUPAC name is [4-[4-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]cyclohexyl]quinolin-6-yl]-diphenylsulfanium.

Molecular Properties

• Compound Name: [4-[4-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]cyclohexyl]quinolin-6-yl]-diphenylsulfanium
• PubChem CID: 153431284
• Molecular Formula: C36H34ClN2OS+
• Molecular Weight: 578.20 g/mol
• Exact Mass: 577.21
• IUPAC Name: [4-[4-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]cyclohexyl]quinolin-6-yl]-diphenylsulfanium
• SMILES: C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc([S+](c4ccccc4)c4ccccc4)cc23)CC1
• InChI: InChI=1S/C36H33ClN2OS/c1-25(36(40)39-29-18-16-28(37)17-19-29)26-12-14-27(15-13-26)33-22-23-38-35-21-20-32(24-34(33)35)41(30-8-4-2-5-9-30)31-10-6-3-7-11-31/h2-11,16-27H,12-15H2,1H3/p+1/t25-,26?,27?/m1/s1
• InChIKey: NDLIIDFTTAJIJQ-FKDZAPPDSA-O
• XLogP: 9.53
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.20
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]cyclohexyl]quinolin-6-yl]-diphenylsulfanium?

The IUPAC name of [4-[4-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]cyclohexyl]quinolin-6-yl]-diphenylsulfanium (CID 153431284) is [4-[4-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]cyclohexyl]quinolin-6-yl]-diphenylsulfanium.

What is the SMILES notation for [4-[4-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]cyclohexyl]quinolin-6-yl]-diphenylsulfanium?

The canonical SMILES for [4-[4-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]cyclohexyl]quinolin-6-yl]-diphenylsulfanium is C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc([S+](c4ccccc4)c4ccccc4)cc23)CC1.

What is the InChIKey of [4-[4-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]cyclohexyl]quinolin-6-yl]-diphenylsulfanium?

The InChIKey is NDLIIDFTTAJIJQ-FKDZAPPDSA-O. The full InChI is InChI=1S/C36H33ClN2OS/c1-25(36(40)39-29-18-16-28(37)17-19-29)26-12-14-27(15-13-26)33-22-23-38-35-21-20-32(24-34(33)35)41(30-8-4-2-5-9-30)31-10-6-3-7-11-31/h2-11,16-27H,12-15H2,1H3/p+1/t25-,26?,27?/m1/s1.

What are the key properties of [4-[4-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]cyclohexyl]quinolin-6-yl]-diphenylsulfanium?

[4-[4-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]cyclohexyl]quinolin-6-yl]-diphenylsulfanium has a molecular weight of 578.20 g/mol, XLogP of 9.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]cyclohexyl]quinolin-6-yl]-diphenylsulfanium is sourced from PubChem (CID 153431284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).