1-[5-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]thiophen-2-yl]pyridin-1-ium-4-carboxamide dichloride

C16H14Cl2N4O2S — CID 46230156

IUPAC1-[5-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]thiophen-2-yl]pyridin-1-ium-4-carboxamide dichloride
SMILESNC(=O)c1cc[n+](-c2ccc(-[n+]3cccc(/C=N/O)c3)s2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C16H12N4O2S.2ClH/c17-16(21)13-5-8-19(9-6-13)14-3-4-15(23-14)20-7-1-2-12(11-20)10-18-22;;/h1-11H,(H-2,17,21,22);2*1H/b18-10+;;
InChIKeyLQAPDSGFBVKWJE-LCCCTGDHSA-N
MW397.29 g/mol
LogP-4.78
Rot. Bonds4

About 1-[5-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]thiophen-2-yl]pyridin-1-ium-4-carboxamide dichloride

1-[5-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]thiophen-2-yl]pyridin-1-ium-4-carboxamide dichloride (PubChem CID 46230156) has the molecular formula C16H14Cl2N4O2S and a molecular weight of 397.29 g/mol. Its IUPAC name is 1-[5-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]thiophen-2-yl]pyridin-1-ium-4-carboxamide dichloride.

Molecular Properties

Compound Name1-[5-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]thiophen-2-yl]pyridin-1-ium-4-carboxamide dichloride
PubChem CID46230156
Molecular FormulaC16H14Cl2N4O2S
Molecular Weight397.29 g/mol
Exact Mass396.02
IUPAC Name1-[5-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]thiophen-2-yl]pyridin-1-ium-4-carboxamide dichloride
SMILESNC(=O)c1cc[n+](-c2ccc(-[n+]3cccc(/C=N/O)c3)s2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C16H12N4O2S.2ClH/c17-16(21)13-5-8-19(9-6-13)14-3-4-15(23-14)20-7-1-2-12(11-20)10-18-22;;/h1-11H,(H-2,17,21,22);2*1H/b18-10+;;
InChIKeyLQAPDSGFBVKWJE-LCCCTGDHSA-N
XLogP-4.78
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 5-4.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]thiophen-2-yl]pyridin-1-ium-4-carboxamide dichloride?
The IUPAC name of 1-[5-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]thiophen-2-yl]pyridin-1-ium-4-carboxamide dichloride (CID 46230156) is 1-[5-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]thiophen-2-yl]pyridin-1-ium-4-carboxamide dichloride.
What is the SMILES notation for 1-[5-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]thiophen-2-yl]pyridin-1-ium-4-carboxamide dichloride?
The canonical SMILES for 1-[5-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]thiophen-2-yl]pyridin-1-ium-4-carboxamide dichloride is NC(=O)c1cc[n+](-c2ccc(-[n+]3cccc(/C=N/O)c3)s2)cc1.[Cl-].[Cl-].
What is the InChIKey of 1-[5-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]thiophen-2-yl]pyridin-1-ium-4-carboxamide dichloride?
The InChIKey is LQAPDSGFBVKWJE-LCCCTGDHSA-N. The full InChI is InChI=1S/C16H12N4O2S.2ClH/c17-16(21)13-5-8-19(9-6-13)14-3-4-15(23-14)20-7-1-2-12(11-20)10-18-22;;/h1-11H,(H-2,17,21,22);2*1H/b18-10+;;.
What are the key properties of 1-[5-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]thiophen-2-yl]pyridin-1-ium-4-carboxamide dichloride?
1-[5-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]thiophen-2-yl]pyridin-1-ium-4-carboxamide dichloride has a molecular weight of 397.29 g/mol, XLogP of -4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]thiophen-2-yl]pyridin-1-ium-4-carboxamide dichloride is sourced from PubChem (CID 46230156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).