[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride

C16H20ClN3O2 — CID 135488964

IUPAC[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
SMILESC[N+](C)(C)CC(=O)N/N=C/c1c(O)ccc2ccccc12.[Cl-]
InChIInChI=1S/C16H19N3O2.ClH/c1-19(2,3)11-16(21)18-17-10-14-13-7-5-4-6-12(13)8-9-15(14)20;/h4-10H,11H2,1-3H3,(H-,17,18,20,21);1H
InChIKeyLRMFJULEJLMCAY-UHFFFAOYSA-N
MW321.81 g/mol
LogP-1.29
Rot. Bonds4

About [2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride

[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride (PubChem CID 135488964) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is [2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
PubChem CID135488964
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
SMILESC[N+](C)(C)CC(=O)N/N=C/c1c(O)ccc2ccccc12.[Cl-]
InChIInChI=1S/C16H19N3O2.ClH/c1-19(2,3)11-16(21)18-17-10-14-13-7-5-4-6-12(13)8-9-15(14)20;/h4-10H,11H2,1-3H3,(H-,17,18,20,21);1H
InChIKeyLRMFJULEJLMCAY-UHFFFAOYSA-N
XLogP-1.29
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Pyrrolidin-1-yl-acetic acid (2-hydroxy-naphthalen-1-ylmethylene)-hydrazide
CID 135411944
N'-[(2-hydroxy-1-naphthyl)methylene]-1-methyl-6-oxo-1,6-dihydro-3-pyridinecarbohydrazide
CID 135458990
N-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]formamide
CID 135676247
(E)-N-Hydroxy-7-(2-((2-hydroxynaphthalen-1-yl)methylene)hydrazinyl)-7-oxoheptanamide
CID 135922679
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]cyclopropanecarboxamide
CID 251900
N'-[(2-hydroxy-1-naphthyl)methylene]-2-oxo-2-(1-pyrrolidinyl)acetohydrazide
CID 135438745
Morpholin-4-yl-acetic acid (2-hydroxy-naphthalen-1-ylmethylene)-hydrazide
CID 135536243
2-Hydroxy-1-naphthaldehyde dimethylhydrazone
CID 135490277
[(2-Oxonaphthalen-1-ylidene)methylamino]urea
CID 135606556
1-[(E)-(methylhydrazinylidene)methyl]naphthalen-2-ol
CID 135676008
US10196346, Example 26
CID 137129834
US10196346, Example 4
CID 137136942

Frequently Asked Questions

What is the IUPAC name of [2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The IUPAC name of [2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride (CID 135488964) is [2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride.
What is the SMILES notation for [2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The canonical SMILES for [2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride is C[N+](C)(C)CC(=O)N/N=C/c1c(O)ccc2ccccc12.[Cl-].
What is the InChIKey of [2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The InChIKey is LRMFJULEJLMCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2.ClH/c1-19(2,3)11-16(21)18-17-10-14-13-7-5-4-6-12(13)8-9-15(14)20;/h4-10H,11H2,1-3H3,(H-,17,18,20,21);1H.
What are the key properties of [2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride has a molecular weight of 321.81 g/mol, XLogP of -1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride is sourced from PubChem (CID 135488964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).