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 dibromide

C39H40Br2N6O6 — CID 10843236

IUPAC2-[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 dibromide
SMILESO=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C39H40N6O6.2BrH/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;2*1H/q+2;;/p-2/b40-28+,41-29+;;
InChIKeyXKJVOEDGSIPUBW-XSEVWOGGSA-L
MW848.59 g/mol
LogP-1.79
Rot. Bonds18

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 dibromide

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 dibromide (PubChem CID 10843236) has the molecular formula C39H40Br2N6O6 and a molecular weight of 848.59 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 dibromide.

Molecular Properties

Compound Name2-[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 dibromide
PubChem CID10843236
Molecular FormulaC39H40Br2N6O6
Molecular Weight848.59 g/mol
Exact Mass846.14
IUPAC Name2-[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 dibromide
SMILESO=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C39H40N6O6.2BrH/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;2*1H/q+2;;/p-2/b40-28+,41-29+;;
InChIKeyXKJVOEDGSIPUBW-XSEVWOGGSA-L
XLogP-1.79
TPSA125.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500848.59
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 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 dibromide with MolForge

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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 dibromide?
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 dibromide (CID 10843236) 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 dibromide.
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 dibromide?
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 dibromide is O=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-].
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 dibromide?
The InChIKey is XKJVOEDGSIPUBW-XSEVWOGGSA-L. The full InChI is InChI=1S/C39H40N6O6.2BrH/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;2*1H/q+2;;/p-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 dibromide?
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 dibromide has a molecular weight of 848.59 g/mol, XLogP of -1.79, 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 dibromide is sourced from PubChem (CID 10843236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).