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

C17H21BrN4O4 — CID 135430705

IUPACethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide
SMILESCCOC(=O)C[n+]1cc(CO)c(/C=N/Nc2ccccn2)c(O)c1C.[Br-]
InChIInChI=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
InChIKeyRCPAZOJOBRHQSW-UHFFFAOYSA-N
MW425.28 g/mol
LogP-2.11
Rot. Bonds7

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 Nameethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide
PubChem CID135430705
Molecular FormulaC17H21BrN4O4
Molecular Weight425.28 g/mol
Exact Mass424.07
IUPAC Nameethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide
SMILESCCOC(=O)C[n+]1cc(CO)c(/C=N/Nc2ccccn2)c(O)c1C.[Br-]
InChIInChI=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
InChIKeyRCPAZOJOBRHQSW-UHFFFAOYSA-N
XLogP-2.11
TPSA107.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 5-2.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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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).