About (NE)-N-[[1-[[3,5-bis[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine tribromide
(NE)-N-[[1-[[3,5-bis[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine tribromide (PubChem CID 135959495) has the molecular formula C27H27Br3N6O3
and a molecular weight of 723.26 g/mol. Its IUPAC name is (NE)-N-[[1-[[3,5-bis[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine tribromide.
Molecular Properties
| Compound Name | (NE)-N-[[1-[[3,5-bis[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine tribromide |
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| PubChem CID | 135959495 |
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| Molecular Formula | C27H27Br3N6O3 |
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| Molecular Weight | 723.26 g/mol |
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| Exact Mass | 719.97 |
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| IUPAC Name | (NE)-N-[[1-[[3,5-bis[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine tribromide |
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| SMILES | O/N=C/c1cc[n+](Cc2cc(C[n+]3ccc(/C=N/O)cc3)cc(C[n+]3ccc(/C=N/O)cc3)c2)cc1.[Br-].[Br-].[Br-] |
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| InChI | InChI=1S/C27H24N6O3.3BrH/c34-28-16-22-1-7-31(8-2-22)19-25-13-26(20-32-9-3-23(4-10-32)17-29-35)15-27(14-25)21-33-11-5-24(6-12-33)18-30-36;;;/h1-18H,19-21H2;3*1H |
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| InChIKey | AMRDEYWPBAXPPB-UHFFFAOYSA-N |
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| XLogP | -6.87 |
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| TPSA | 109.41 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 723.26 |
| LogP ≤ 5 | -6.87 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze (NE)-N-[[1-[[3,5-bis[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine tribromide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (NE)-N-[[1-[[3,5-bis[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine tribromide?
The IUPAC name of (NE)-N-[[1-[[3,5-bis[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine tribromide (CID 135959495) is (NE)-N-[[1-[[3,5-bis[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine tribromide.
What is the SMILES notation for (NE)-N-[[1-[[3,5-bis[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine tribromide?
The canonical SMILES for (NE)-N-[[1-[[3,5-bis[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine tribromide is O/N=C/c1cc[n+](Cc2cc(C[n+]3ccc(/C=N/O)cc3)cc(C[n+]3ccc(/C=N/O)cc3)c2)cc1.[Br-].[Br-].[Br-].
What is the InChIKey of (NE)-N-[[1-[[3,5-bis[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine tribromide?
The InChIKey is AMRDEYWPBAXPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3.3BrH/c34-28-16-22-1-7-31(8-2-22)19-25-13-26(20-32-9-3-23(4-10-32)17-29-35)15-27(14-25)21-33-11-5-24(6-12-33)18-30-36;;;/h1-18H,19-21H2;3*1H.
What are the key properties of (NE)-N-[[1-[[3,5-bis[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine tribromide?
(NE)-N-[[1-[[3,5-bis[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine tribromide has a molecular weight of 723.26 g/mol, XLogP of -6.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[[3,5-bis[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine tribromide is sourced from PubChem (CID 135959495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).