1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide dibromide

C16H18Br2N4O2 — CID 135846071

IUPAC1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide dibromide
SMILESNC(=O)c1cc[n+](C/C=C/C[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C16H16N4O2.2BrH/c17-16(21)15-5-11-20(12-6-15)8-2-1-7-19-9-3-14(4-10-19)13-18-22;;/h1-6,9-13H,7-8H2,(H-,17,21);2*1H/b2-1+;;
InChIKeyYUWPKVJHGHLJKW-SEPHDYHBSA-N
MW458.15 g/mol
LogP-5.57
Rot. Bonds6

About 1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide dibromide

1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide dibromide (PubChem CID 135846071) has the molecular formula C16H18Br2N4O2 and a molecular weight of 458.15 g/mol. Its IUPAC name is 1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide dibromide.

Molecular Properties

Compound Name1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide dibromide
PubChem CID135846071
Molecular FormulaC16H18Br2N4O2
Molecular Weight458.15 g/mol
Exact Mass455.98
IUPAC Name1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide dibromide
SMILESNC(=O)c1cc[n+](C/C=C/C[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C16H16N4O2.2BrH/c17-16(21)15-5-11-20(12-6-15)8-2-1-7-19-9-3-14(4-10-19)13-18-22;;/h1-6,9-13H,7-8H2,(H-,17,21);2*1H/b2-1+;;
InChIKeyYUWPKVJHGHLJKW-SEPHDYHBSA-N
XLogP-5.57
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.15
LogP ≤ 5-5.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide dibromide?
The IUPAC name of 1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide dibromide (CID 135846071) is 1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide dibromide.
What is the SMILES notation for 1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide dibromide?
The canonical SMILES for 1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide dibromide is NC(=O)c1cc[n+](C/C=C/C[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide dibromide?
The InChIKey is YUWPKVJHGHLJKW-SEPHDYHBSA-N. The full InChI is InChI=1S/C16H16N4O2.2BrH/c17-16(21)15-5-11-20(12-6-15)8-2-1-7-19-9-3-14(4-10-19)13-18-22;;/h1-6,9-13H,7-8H2,(H-,17,21);2*1H/b2-1+;;.
What are the key properties of 1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide dibromide?
1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide dibromide has a molecular weight of 458.15 g/mol, XLogP of -5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide dibromide is sourced from PubChem (CID 135846071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).