6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium

C44H46N2S+2 — CID 123372235

About 6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium

6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium (PubChem CID 123372235) has the molecular formula C44H46N2S+2 and a molecular weight of 634.93 g/mol. Its IUPAC name is 6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium.

Molecular Properties

• Compound Name: 6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium
• PubChem CID: 123372235
• Molecular Formula: C44H46N2S+2
• Molecular Weight: 634.93 g/mol
• Exact Mass: 634.34
• IUPAC Name: 6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium
• SMILES: CCCCc1ccc2c(c1)-c1cccc[n+]1C(CC)(CCC1c3ccc(-c4csc5ccccc45)cc3-c3cccc[n+]31)C2(C)CC
• InChI: InChI=1S/C44H46N2S/c1-5-8-15-31-20-23-38-36(28-31)41-18-12-14-27-46(41)44(7-3,43(38,4)6-2)25-24-40-33-22-21-32(29-35(33)39-17-11-13-26-45(39)40)37-30-47-42-19-10-9-16-34(37)42/h9-14,16-23,26-30,40H,5-8,15,24-25H2,1-4H3/q+2
• InChIKey: CPZBLCWMIJHKEB-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 7.76 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.93
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium?

The IUPAC name of 6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium (CID 123372235) is 6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium.

What is the SMILES notation for 6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium?

The canonical SMILES for 6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium is CCCCc1ccc2c(c1)-c1cccc[n+]1C(CC)(CCC1c3ccc(-c4csc5ccccc45)cc3-c3cccc[n+]31)C2(C)CC.

What is the InChIKey of 6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium?

The InChIKey is CPZBLCWMIJHKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N2S/c1-5-8-15-31-20-23-38-36(28-31)41-18-12-14-27-46(41)44(7-3,43(38,4)6-2)25-24-40-33-22-21-32(29-35(33)39-17-11-13-26-45(39)40)37-30-47-42-19-10-9-16-34(37)42/h9-14,16-23,26-30,40H,5-8,15,24-25H2,1-4H3/q+2.

What are the key properties of 6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium?

6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium has a molecular weight of 634.93 g/mol, XLogP of 10.99, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium is sourced from PubChem (CID 123372235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).