2-[3-[(E)-[1-[5-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione

C39H40N6O6+2 — CID 10843237

About 2-[3-[(E)-[1-[5-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione

2-[3-[(E)-[1-[5-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione (PubChem CID 10843237) has the molecular formula C39H40N6O6+2 and a molecular weight of 688.79 g/mol. Its IUPAC name is 2-[3-[(E)-[1-[5-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[(E)-[1-[5-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione
• PubChem CID: 10843237
• Molecular Formula: C39H40N6O6+2
• Molecular Weight: 688.79 g/mol
• Exact Mass: 688.30
• IUPAC Name: 2-[3-[(E)-[1-[5-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1
• InChI: InChI=1S/C39H40N6O6/c46-36-32-10-2-3-11-33(32)37(47)44(36)20-8-26-50-40-28-30-14-22-42(23-15-30)18-6-1-7-19-43-24-16-31(17-25-43)29-41-51-27-9-21-45-38(48)34-12-4-5-13-35(34)39(45)49/h2-5,10-17,22-25,28-29H,1,6-9,18-21,26-27H2/q+2/b40-28+,41-29+
• InChIKey: AUKQNOJPVLYMFE-ICKILNQYSA-N
• XLogP: 4.21
• TPSA: 125.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.79
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[1-[5-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[(E)-[1-[5-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione (CID 10843237) is 2-[3-[(E)-[1-[5-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[(E)-[1-[5-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[(E)-[1-[5-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.

What is the InChIKey of 2-[3-[(E)-[1-[5-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione?

The InChIKey is AUKQNOJPVLYMFE-ICKILNQYSA-N. The full InChI is InChI=1S/C39H40N6O6/c46-36-32-10-2-3-11-33(32)37(47)44(36)20-8-26-50-40-28-30-14-22-42(23-15-30)18-6-1-7-19-43-24-16-31(17-25-43)29-41-51-27-9-21-45-38(48)34-12-4-5-13-35(34)39(45)49/h2-5,10-17,22-25,28-29H,1,6-9,18-21,26-27H2/q+2/b40-28+,41-29+.

What are the key properties of 2-[3-[(E)-[1-[5-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione?

2-[3-[(E)-[1-[5-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione has a molecular weight of 688.79 g/mol, XLogP of 4.21, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[1-[5-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 10843237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).