1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide

C15H18Br2N4O2 — CID 10366261

IUPAC1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide
SMILESNC(=O)c1cc[n+](CCC[n+]2cccc(/C=N/O)c2)cc1.[Br-].[Br-]
InChIInChI=1S/C15H16N4O2.2BrH/c16-15(20)14-4-9-18(10-5-14)7-2-8-19-6-1-3-13(12-19)11-17-21;;/h1,3-6,9-12H,2,7-8H2,(H-2,16,20,21);2*1H/b17-11+;;
InChIKeyUUONZBRWJDOIBE-HSZLIDMQSA-N
MW446.14 g/mol
LogP-5.73
Rot. Bonds6

About 1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide

1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide (PubChem CID 10366261) has the molecular formula C15H18Br2N4O2 and a molecular weight of 446.14 g/mol. Its IUPAC name is 1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide.

Molecular Properties

Compound Name1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide
PubChem CID10366261
Molecular FormulaC15H18Br2N4O2
Molecular Weight446.14 g/mol
Exact Mass443.98
IUPAC Name1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide
SMILESNC(=O)c1cc[n+](CCC[n+]2cccc(/C=N/O)c2)cc1.[Br-].[Br-]
InChIInChI=1S/C15H16N4O2.2BrH/c16-15(20)14-4-9-18(10-5-14)7-2-8-19-6-1-3-13(12-19)11-17-21;;/h1,3-6,9-12H,2,7-8H2,(H-2,16,20,21);2*1H/b17-11+;;
InChIKeyUUONZBRWJDOIBE-HSZLIDMQSA-N
XLogP-5.73
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.14
LogP ≤ 5-5.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide?
The IUPAC name of 1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide (CID 10366261) is 1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide.
What is the SMILES notation for 1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide?
The canonical SMILES for 1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide is NC(=O)c1cc[n+](CCC[n+]2cccc(/C=N/O)c2)cc1.[Br-].[Br-].
What is the InChIKey of 1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide?
The InChIKey is UUONZBRWJDOIBE-HSZLIDMQSA-N. The full InChI is InChI=1S/C15H16N4O2.2BrH/c16-15(20)14-4-9-18(10-5-14)7-2-8-19-6-1-3-13(12-19)11-17-21;;/h1,3-6,9-12H,2,7-8H2,(H-2,16,20,21);2*1H/b17-11+;;.
What are the key properties of 1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide?
1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide has a molecular weight of 446.14 g/mol, XLogP of -5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide is sourced from PubChem (CID 10366261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).