1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole

C25H37N2+ — CID 59872864

About 1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole

1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole (PubChem CID 59872864) has the molecular formula C25H37N2+ and a molecular weight of 365.59 g/mol. Its IUPAC name is 1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole.

Molecular Properties

• Compound Name: 1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole
• PubChem CID: 59872864
• Molecular Formula: C25H37N2+
• Molecular Weight: 365.59 g/mol
• Exact Mass: 365.30
• IUPAC Name: 1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole
• SMILES: CN1C(=CC=CC2=[N+](C)C3=C(CCCCCC3)C2)CC2=C1CCCCCC2
• InChI: InChI=1S/C25H37N2/c1-26-22(18-20-12-7-3-5-9-16-24(20)26)14-11-15-23-19-21-13-8-4-6-10-17-25(21)27(23)2/h11,14-15H,3-10,12-13,16-19H2,1-2H3/q+1
• InChIKey: YRBULQJJVJPYQK-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.59
LogP ≤ 5	6.47
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 1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole?

The IUPAC name of 1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole (CID 59872864) is 1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole.

What is the SMILES notation for 1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole?

The canonical SMILES for 1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole is CN1C(=CC=CC2=[N+](C)C3=C(CCCCCC3)C2)CC2=C1CCCCCC2.

What is the InChIKey of 1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole?

The InChIKey is YRBULQJJVJPYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N2/c1-26-22(18-20-12-7-3-5-9-16-24(20)26)14-11-15-23-19-21-13-8-4-6-10-17-25(21)27(23)2/h11,14-15H,3-10,12-13,16-19H2,1-2H3/q+1.

What are the key properties of 1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole?

1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole has a molecular weight of 365.59 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[3-(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)prop-2-enylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole is sourced from PubChem (CID 59872864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).