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

C16H18N4O2+2 — CID 135846072

IUPAC1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[n+](C/C=C/C[n+]2ccc(/C=N/O)cc2)cc1
InChIInChI=1S/C16H16N4O2/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)/p+2/b2-1+
InChIKeyUILZOFLNCNKRGW-OWOJBTEDSA-P
MW298.35 g/mol
LogP0.43
Rot. Bonds6

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

1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide (PubChem CID 135846072) has the molecular formula C16H18N4O2+2 and a molecular weight of 298.35 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.

Molecular Properties

Compound Name1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide
PubChem CID135846072
Molecular FormulaC16H18N4O2+2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[n+](C/C=C/C[n+]2ccc(/C=N/O)cc2)cc1
InChIInChI=1S/C16H16N4O2/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)/p+2/b2-1+
InChIKeyUILZOFLNCNKRGW-OWOJBTEDSA-P
XLogP0.43
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.43
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?
The IUPAC name of 1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide (CID 135846072) is 1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide.
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?
The canonical SMILES for 1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide is NC(=O)c1cc[n+](C/C=C/C[n+]2ccc(/C=N/O)cc2)cc1.
What is the InChIKey of 1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide?
The InChIKey is UILZOFLNCNKRGW-OWOJBTEDSA-P. The full InChI is InChI=1S/C16H16N4O2/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)/p+2/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?
1-[(E)-4-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-carboxamide has a molecular weight of 298.35 g/mol, XLogP of 0.43, 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 is sourced from PubChem (CID 135846072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).