7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine

C27H26N3S+ — CID 158101859

About 7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine

7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine (PubChem CID 158101859) has the molecular formula C27H26N3S+ and a molecular weight of 424.59 g/mol. Its IUPAC name is 7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

• Compound Name: 7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine
• PubChem CID: 158101859
• Molecular Formula: C27H26N3S+
• Molecular Weight: 424.59 g/mol
• Exact Mass: 424.18
• IUPAC Name: 7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine
• SMILES: CC(C)c1cc2c(sc3cccnc32)c(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C2
• InChI: InChI=1S/C27H26N3S/c1-16(2)20-14-21-24-22(10-7-11-28-24)31-26(21)23(17(3)4)25(20)30-13-12-29-15-18-8-5-6-9-19(18)27(29)30/h5-14,16-17H,15H2,1-4H3/q+1
• InChIKey: QLUMCZAKQJWLOT-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.59
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine?

The IUPAC name of 7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine (CID 158101859) is 7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine.

What is the SMILES notation for 7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine?

The canonical SMILES for 7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine is CC(C)c1cc2c(sc3cccnc32)c(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C2.

What is the InChIKey of 7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine?

The InChIKey is QLUMCZAKQJWLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N3S/c1-16(2)20-14-21-24-22(10-7-11-28-24)31-26(21)23(17(3)4)25(20)30-13-12-29-15-18-8-5-6-9-19(18)27(29)30/h5-14,16-17H,15H2,1-4H3/q+1.

What are the key properties of 7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine?

7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 424.59 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 158101859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).