2-[3-[(E)-[1-[6-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide

C40H42Br2N6O6 — CID 10795693

IUPAC2-[3-[(E)-[1-[6-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide
SMILESO=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCCCCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C40H42N6O6.2BrH/c47-37-33-11-3-4-12-34(33)38(48)45(37)21-9-27-51-41-29-31-15-23-43(24-16-31)19-7-1-2-8-20-44-25-17-32(18-26-44)30-42-52-28-10-22-46-39(49)35-13-5-6-14-36(35)40(46)50;;/h3-6,11-18,23-26,29-30H,1-2,7-10,19-22,27-28H2;2*1H/q+2;;/p-2/b41-29+,42-30+;;
InChIKeyPMGZBHKSCAHQMF-GTSUHEIRSA-L
MW862.62 g/mol
LogP-1.40
Rot. Bonds19

About 2-[3-[(E)-[1-[6-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide

2-[3-[(E)-[1-[6-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide (PubChem CID 10795693) has the molecular formula C40H42Br2N6O6 and a molecular weight of 862.62 g/mol. Its IUPAC name is 2-[3-[(E)-[1-[6-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide.

Molecular Properties

Compound Name2-[3-[(E)-[1-[6-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide
PubChem CID10795693
Molecular FormulaC40H42Br2N6O6
Molecular Weight862.62 g/mol
Exact Mass860.15
IUPAC Name2-[3-[(E)-[1-[6-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide
SMILESO=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCCCCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C40H42N6O6.2BrH/c47-37-33-11-3-4-12-34(33)38(48)45(37)21-9-27-51-41-29-31-15-23-43(24-16-31)19-7-1-2-8-20-44-25-17-32(18-26-44)30-42-52-28-10-22-46-39(49)35-13-5-6-14-36(35)40(46)50;;/h3-6,11-18,23-26,29-30H,1-2,7-10,19-22,27-28H2;2*1H/q+2;;/p-2/b41-29+,42-30+;;
InChIKeyPMGZBHKSCAHQMF-GTSUHEIRSA-L
XLogP-1.40
TPSA125.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500862.62
LogP ≤ 5-1.40
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-[6-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]hexyl]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-[6-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide?
The IUPAC name of 2-[3-[(E)-[1-[6-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide (CID 10795693) is 2-[3-[(E)-[1-[6-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide.
What is the SMILES notation for 2-[3-[(E)-[1-[6-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide?
The canonical SMILES for 2-[3-[(E)-[1-[6-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide is O=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCCCCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 2-[3-[(E)-[1-[6-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide?
The InChIKey is PMGZBHKSCAHQMF-GTSUHEIRSA-L. The full InChI is InChI=1S/C40H42N6O6.2BrH/c47-37-33-11-3-4-12-34(33)38(48)45(37)21-9-27-51-41-29-31-15-23-43(24-16-31)19-7-1-2-8-20-44-25-17-32(18-26-44)30-42-52-28-10-22-46-39(49)35-13-5-6-14-36(35)40(46)50;;/h3-6,11-18,23-26,29-30H,1-2,7-10,19-22,27-28H2;2*1H/q+2;;/p-2/b41-29+,42-30+;;.
What are the key properties of 2-[3-[(E)-[1-[6-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide?
2-[3-[(E)-[1-[6-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide has a molecular weight of 862.62 g/mol, XLogP of -1.40, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[1-[6-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione dibromide is sourced from PubChem (CID 10795693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).