[2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]phenyl]-[ethyl-(1,3,5-trimethylpyrazol-4-yl)amino]-hydroxysulfanium

C23H35Cl2N4OS+ — CID 143952116

About [2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]phenyl]-[ethyl-(1,3,5-trimethylpyrazol-4-yl)amino]-hydroxysulfanium

[2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]phenyl]-[ethyl-(1,3,5-trimethylpyrazol-4-yl)amino]-hydroxysulfanium (PubChem CID 143952116) has the molecular formula C23H35Cl2N4OS+ and a molecular weight of 486.53 g/mol. Its IUPAC name is [2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]phenyl]-[ethyl-(1,3,5-trimethylpyrazol-4-yl)amino]-hydroxysulfanium.

Molecular Properties

• Compound Name: [2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]phenyl]-[ethyl-(1,3,5-trimethylpyrazol-4-yl)amino]-hydroxysulfanium
• PubChem CID: 143952116
• Molecular Formula: C23H35Cl2N4OS+
• Molecular Weight: 486.53 g/mol
• Exact Mass: 485.19
• IUPAC Name: [2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]phenyl]-[ethyl-(1,3,5-trimethylpyrazol-4-yl)amino]-hydroxysulfanium
• SMILES: CCN(c1c(C)nn(C)c1C)[S+](O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
• InChI: InChI=1S/C23H35Cl2N4OS/c1-6-29(22-16(2)26-28(5)17(22)3)31(30)23-20(24)14-19(15-21(23)25)9-7-8-18-10-12-27(4)13-11-18/h14-15,18,30H,6-13H2,1-5H3/q+1
• InChIKey: NYTWHVKUUCGTQQ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 44.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]phenyl]-[ethyl-(1,3,5-trimethylpyrazol-4-yl)amino]-hydroxysulfanium?

The IUPAC name of [2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]phenyl]-[ethyl-(1,3,5-trimethylpyrazol-4-yl)amino]-hydroxysulfanium (CID 143952116) is [2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]phenyl]-[ethyl-(1,3,5-trimethylpyrazol-4-yl)amino]-hydroxysulfanium.

What is the SMILES notation for [2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]phenyl]-[ethyl-(1,3,5-trimethylpyrazol-4-yl)amino]-hydroxysulfanium?

The canonical SMILES for [2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]phenyl]-[ethyl-(1,3,5-trimethylpyrazol-4-yl)amino]-hydroxysulfanium is CCN(c1c(C)nn(C)c1C)[S+](O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl.

What is the InChIKey of [2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]phenyl]-[ethyl-(1,3,5-trimethylpyrazol-4-yl)amino]-hydroxysulfanium?

The InChIKey is NYTWHVKUUCGTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35Cl2N4OS/c1-6-29(22-16(2)26-28(5)17(22)3)31(30)23-20(24)14-19(15-21(23)25)9-7-8-18-10-12-27(4)13-11-18/h14-15,18,30H,6-13H2,1-5H3/q+1.

What are the key properties of [2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]phenyl]-[ethyl-(1,3,5-trimethylpyrazol-4-yl)amino]-hydroxysulfanium?

[2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]phenyl]-[ethyl-(1,3,5-trimethylpyrazol-4-yl)amino]-hydroxysulfanium has a molecular weight of 486.53 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]phenyl]-[ethyl-(1,3,5-trimethylpyrazol-4-yl)amino]-hydroxysulfanium is sourced from PubChem (CID 143952116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).