2-(6-butyl-3-pentan-3-yl-1-benzothiophen-2-yl)-1-(4-methoxypent-2-en-2-yloxymethyl)pyridin-1-ium

C29H40NO2S+ — CID 123211813

About 2-(6-butyl-3-pentan-3-yl-1-benzothiophen-2-yl)-1-(4-methoxypent-2-en-2-yloxymethyl)pyridin-1-ium

2-(6-butyl-3-pentan-3-yl-1-benzothiophen-2-yl)-1-(4-methoxypent-2-en-2-yloxymethyl)pyridin-1-ium (PubChem CID 123211813) has the molecular formula C29H40NO2S+ and a molecular weight of 466.71 g/mol. Its IUPAC name is 2-(6-butyl-3-pentan-3-yl-1-benzothiophen-2-yl)-1-(4-methoxypent-2-en-2-yloxymethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 2-(6-butyl-3-pentan-3-yl-1-benzothiophen-2-yl)-1-(4-methoxypent-2-en-2-yloxymethyl)pyridin-1-ium
• PubChem CID: 123211813
• Molecular Formula: C29H40NO2S+
• Molecular Weight: 466.71 g/mol
• Exact Mass: 466.28
• IUPAC Name: 2-(6-butyl-3-pentan-3-yl-1-benzothiophen-2-yl)-1-(4-methoxypent-2-en-2-yloxymethyl)pyridin-1-ium
• SMILES: CCCCc1ccc2c(C(CC)CC)c(-c3cccc[n+]3COC(C)=CC(C)OC)sc2c1
• InChI: InChI=1S/C29H40NO2S/c1-7-10-13-23-15-16-25-27(19-23)33-29(28(25)24(8-2)9-3)26-14-11-12-17-30(26)20-32-22(5)18-21(4)31-6/h11-12,14-19,21,24H,7-10,13,20H2,1-6H3/q+1
• InChIKey: MRRIFZOWDRZILK-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 22.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.71
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-butyl-3-pentan-3-yl-1-benzothiophen-2-yl)-1-(4-methoxypent-2-en-2-yloxymethyl)pyridin-1-ium?

The IUPAC name of 2-(6-butyl-3-pentan-3-yl-1-benzothiophen-2-yl)-1-(4-methoxypent-2-en-2-yloxymethyl)pyridin-1-ium (CID 123211813) is 2-(6-butyl-3-pentan-3-yl-1-benzothiophen-2-yl)-1-(4-methoxypent-2-en-2-yloxymethyl)pyridin-1-ium.

What is the SMILES notation for 2-(6-butyl-3-pentan-3-yl-1-benzothiophen-2-yl)-1-(4-methoxypent-2-en-2-yloxymethyl)pyridin-1-ium?

The canonical SMILES for 2-(6-butyl-3-pentan-3-yl-1-benzothiophen-2-yl)-1-(4-methoxypent-2-en-2-yloxymethyl)pyridin-1-ium is CCCCc1ccc2c(C(CC)CC)c(-c3cccc[n+]3COC(C)=CC(C)OC)sc2c1.

What is the InChIKey of 2-(6-butyl-3-pentan-3-yl-1-benzothiophen-2-yl)-1-(4-methoxypent-2-en-2-yloxymethyl)pyridin-1-ium?

The InChIKey is MRRIFZOWDRZILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40NO2S/c1-7-10-13-23-15-16-25-27(19-23)33-29(28(25)24(8-2)9-3)26-14-11-12-17-30(26)20-32-22(5)18-21(4)31-6/h11-12,14-19,21,24H,7-10,13,20H2,1-6H3/q+1.

What are the key properties of 2-(6-butyl-3-pentan-3-yl-1-benzothiophen-2-yl)-1-(4-methoxypent-2-en-2-yloxymethyl)pyridin-1-ium?

2-(6-butyl-3-pentan-3-yl-1-benzothiophen-2-yl)-1-(4-methoxypent-2-en-2-yloxymethyl)pyridin-1-ium has a molecular weight of 466.71 g/mol, XLogP of 8.01, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-butyl-3-pentan-3-yl-1-benzothiophen-2-yl)-1-(4-methoxypent-2-en-2-yloxymethyl)pyridin-1-ium is sourced from PubChem (CID 123211813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).