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

C37H36Br2N6O6 — CID 10676883

IUPAC2-[3-[(E)-[1-[3-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide
SMILESO=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C37H36N6O6.2BrH/c44-34-30-8-1-2-9-31(30)35(45)42(34)18-6-24-48-38-26-28-12-20-40(21-13-28)16-5-17-41-22-14-29(15-23-41)27-39-49-25-7-19-43-36(46)32-10-3-4-11-33(32)37(43)47;;/h1-4,8-15,20-23,26-27H,5-7,16-19,24-25H2;2*1H/q+2;;/p-2/b38-26+,39-27+;;
InChIKeyOZIQXZVPFWAJHK-HADHQYQMSA-L
MW820.54 g/mol
LogP-2.57
Rot. Bonds16

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

2-[3-[(E)-[1-[3-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide (PubChem CID 10676883) has the molecular formula C37H36Br2N6O6 and a molecular weight of 820.54 g/mol. Its IUPAC name is 2-[3-[(E)-[1-[3-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide.

Molecular Properties

Compound Name2-[3-[(E)-[1-[3-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide
PubChem CID10676883
Molecular FormulaC37H36Br2N6O6
Molecular Weight820.54 g/mol
Exact Mass818.11
IUPAC Name2-[3-[(E)-[1-[3-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide
SMILESO=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C37H36N6O6.2BrH/c44-34-30-8-1-2-9-31(30)35(45)42(34)18-6-24-48-38-26-28-12-20-40(21-13-28)16-5-17-41-22-14-29(15-23-41)27-39-49-25-7-19-43-36(46)32-10-3-4-11-33(32)37(43)47;;/h1-4,8-15,20-23,26-27H,5-7,16-19,24-25H2;2*1H/q+2;;/p-2/b38-26+,39-27+;;
InChIKeyOZIQXZVPFWAJHK-HADHQYQMSA-L
XLogP-2.57
TPSA125.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500820.54
LogP ≤ 5-2.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[1-[3-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide?
The IUPAC name of 2-[3-[(E)-[1-[3-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide (CID 10676883) is 2-[3-[(E)-[1-[3-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide.
What is the SMILES notation for 2-[3-[(E)-[1-[3-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide?
The canonical SMILES for 2-[3-[(E)-[1-[3-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide is O=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 2-[3-[(E)-[1-[3-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide?
The InChIKey is OZIQXZVPFWAJHK-HADHQYQMSA-L. The full InChI is InChI=1S/C37H36N6O6.2BrH/c44-34-30-8-1-2-9-31(30)35(45)42(34)18-6-24-48-38-26-28-12-20-40(21-13-28)16-5-17-41-22-14-29(15-23-41)27-39-49-25-7-19-43-36(46)32-10-3-4-11-33(32)37(43)47;;/h1-4,8-15,20-23,26-27H,5-7,16-19,24-25H2;2*1H/q+2;;/p-2/b38-26+,39-27+;;.
What are the key properties of 2-[3-[(E)-[1-[3-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide?
2-[3-[(E)-[1-[3-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide has a molecular weight of 820.54 g/mol, XLogP of -2.57, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[1-[3-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide is sourced from PubChem (CID 10676883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).