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

C23H35N2+ — CID 59872873

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

1-methyl-2-[(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)methylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole (PubChem CID 59872873) has the molecular formula C23H35N2+ and a molecular weight of 339.55 g/mol. Its IUPAC name is 1-methyl-2-[(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)methylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole.

Molecular Properties

• Compound Name: 1-methyl-2-[(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)methylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole
• PubChem CID: 59872873
• Molecular Formula: C23H35N2+
• Molecular Weight: 339.55 g/mol
• Exact Mass: 339.28
• IUPAC Name: 1-methyl-2-[(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)methylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole
• SMILES: CN1C(=CC2=[N+](C)C3=C(CCCCCC3)C2)CC2=C1CCCCCC2
• InChI: InChI=1S/C23H35N2/c1-24-20(15-18-11-7-3-5-9-13-22(18)24)17-21-16-19-12-8-4-6-10-14-23(19)25(21)2/h17H,3-16H2,1-2H3/q+1
• InChIKey: LDHXXMGQHLEZEM-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	339.55
LogP ≤ 5	5.91
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-[(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)methylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole?

The IUPAC name of 1-methyl-2-[(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)methylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole (CID 59872873) is 1-methyl-2-[(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)methylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole.

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

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

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

The InChIKey is LDHXXMGQHLEZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N2/c1-24-20(15-18-11-7-3-5-9-13-22(18)24)17-21-16-19-12-8-4-6-10-14-23(19)25(21)2/h17H,3-16H2,1-2H3/q+1.

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

1-methyl-2-[(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)methylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole has a molecular weight of 339.55 g/mol, XLogP of 5.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[(1-methyl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-1-ium-2-yl)methylidene]-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole is sourced from PubChem (CID 59872873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).