ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide

C17H21BrN4O4 — CID 135430705

About ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide

ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide (PubChem CID 135430705) has the molecular formula C17H21BrN4O4 and a molecular weight of 425.28 g/mol. Its IUPAC name is ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide.

Molecular Properties

• Compound Name: ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide
• PubChem CID: 135430705
• Molecular Formula: C17H21BrN4O4
• Molecular Weight: 425.28 g/mol
• Exact Mass: 424.07
• IUPAC Name: ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide
• SMILES: CCOC(=O)C[n+]1cc(CO)c(/C=N/Nc2ccccn2)c(O)c1C.[Br-]
• InChI: InChI=1S/C17H20N4O4.BrH/c1-3-25-16(23)10-21-9-13(11-22)14(17(24)12(21)2)8-19-20-15-6-4-5-7-18-15;/h4-9,22,24H,3,10-11H2,1-2H3;1H
• InChIKey: RCPAZOJOBRHQSW-UHFFFAOYSA-N
• XLogP: -2.11
• TPSA: 107.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.28
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide?

The IUPAC name of ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide (CID 135430705) is ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide.

What is the SMILES notation for ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide?

The canonical SMILES for ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide is CCOC(=O)C[n+]1cc(CO)c(/C=N/Nc2ccccn2)c(O)c1C.[Br-].

What is the InChIKey of ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide?

The InChIKey is RCPAZOJOBRHQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4.BrH/c1-3-25-16(23)10-21-9-13(11-22)14(17(24)12(21)2)8-19-20-15-6-4-5-7-18-15;/h4-9,22,24H,3,10-11H2,1-2H3;1H.

What are the key properties of ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide?

ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide has a molecular weight of 425.28 g/mol, XLogP of -2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide is sourced from PubChem (CID 135430705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).