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

C38H38Br2N6O6 — CID 10843179

IUPAC2-[3-[(E)-[1-[4-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide
SMILESO=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C38H38N6O6.2BrH/c45-35-31-9-1-2-10-32(31)36(46)43(35)19-7-25-49-39-27-29-13-21-41(22-14-29)17-5-6-18-42-23-15-30(16-24-42)28-40-50-26-8-20-44-37(47)33-11-3-4-12-34(33)38(44)48;;/h1-4,9-16,21-24,27-28H,5-8,17-20,25-26H2;2*1H/q+2;;/p-2/b39-27+,40-28+;;
InChIKeySGHIGVZUBQHYJD-HYRXFXQBSA-L
MW834.57 g/mol
LogP-2.18
Rot. Bonds17

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

2-[3-[(E)-[1-[4-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide (PubChem CID 10843179) has the molecular formula C38H38Br2N6O6 and a molecular weight of 834.57 g/mol. Its IUPAC name is 2-[3-[(E)-[1-[4-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide.

Molecular Properties

Compound Name2-[3-[(E)-[1-[4-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide
PubChem CID10843179
Molecular FormulaC38H38Br2N6O6
Molecular Weight834.57 g/mol
Exact Mass832.12
IUPAC Name2-[3-[(E)-[1-[4-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide
SMILESO=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C38H38N6O6.2BrH/c45-35-31-9-1-2-10-32(31)36(46)43(35)19-7-25-49-39-27-29-13-21-41(22-14-29)17-5-6-18-42-23-15-30(16-24-42)28-40-50-26-8-20-44-37(47)33-11-3-4-12-34(33)38(44)48;;/h1-4,9-16,21-24,27-28H,5-8,17-20,25-26H2;2*1H/q+2;;/p-2/b39-27+,40-28+;;
InChIKeySGHIGVZUBQHYJD-HYRXFXQBSA-L
XLogP-2.18
TPSA125.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500834.57
LogP ≤ 5-2.18
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-[4-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide?
The IUPAC name of 2-[3-[(E)-[1-[4-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide (CID 10843179) is 2-[3-[(E)-[1-[4-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide.
What is the SMILES notation for 2-[3-[(E)-[1-[4-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide?
The canonical SMILES for 2-[3-[(E)-[1-[4-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide is O=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 2-[3-[(E)-[1-[4-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide?
The InChIKey is SGHIGVZUBQHYJD-HYRXFXQBSA-L. The full InChI is InChI=1S/C38H38N6O6.2BrH/c45-35-31-9-1-2-10-32(31)36(46)43(35)19-7-25-49-39-27-29-13-21-41(22-14-29)17-5-6-18-42-23-15-30(16-24-42)28-40-50-26-8-20-44-37(47)33-11-3-4-12-34(33)38(44)48;;/h1-4,9-16,21-24,27-28H,5-8,17-20,25-26H2;2*1H/q+2;;/p-2/b39-27+,40-28+;;.
What are the key properties of 2-[3-[(E)-[1-[4-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide?
2-[3-[(E)-[1-[4-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide has a molecular weight of 834.57 g/mol, XLogP of -2.18, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[1-[4-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide is sourced from PubChem (CID 10843179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).