S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate

C24H32NO4S+ — CID 123384905

About S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate

S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate (PubChem CID 123384905) has the molecular formula C24H32NO4S+ and a molecular weight of 430.59 g/mol. Its IUPAC name is S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate.

Molecular Properties

• Compound Name: S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate
• PubChem CID: 123384905
• Molecular Formula: C24H32NO4S+
• Molecular Weight: 430.59 g/mol
• Exact Mass: 430.20
• IUPAC Name: S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate
• SMILES: COc1cc(C=Cc2cc[n+](CCCCCCSC(C)=O)cc2)cc(OC)c1OC
• InChI: InChI=1S/C24H32NO4S/c1-19(26)30-16-8-6-5-7-13-25-14-11-20(12-15-25)9-10-21-17-22(27-2)24(29-4)23(18-21)28-3/h9-12,14-15,17-18H,5-8,13,16H2,1-4H3/q+1
• InChIKey: XRVSDHOOWOKPCD-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 48.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate?

The IUPAC name of S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate (CID 123384905) is S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate.

What is the SMILES notation for S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate?

The canonical SMILES for S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate is COc1cc(C=Cc2cc[n+](CCCCCCSC(C)=O)cc2)cc(OC)c1OC.

What is the InChIKey of S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate?

The InChIKey is XRVSDHOOWOKPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32NO4S/c1-19(26)30-16-8-6-5-7-13-25-14-11-20(12-15-25)9-10-21-17-22(27-2)24(29-4)23(18-21)28-3/h9-12,14-15,17-18H,5-8,13,16H2,1-4H3/q+1.

What are the key properties of S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate?

S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate has a molecular weight of 430.59 g/mol, XLogP of 5.01, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate is sourced from PubChem (CID 123384905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).